2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid

C54H51Cl2N19O14S2 — CID 160814509

IUPAC2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCCOC(=O)c1c[nH]c(=O)[nH]c1=O.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1ccc2cn[nH]c2c1.CSc1ncc(C(=O)O)c(Nc2ccc3cn[nH]c3c2)n1.Nc1ccc2cn[nH]c2c1.O=C(O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C15H15N5O2S.C13H11N5O2S.C7H6Cl2N2O2.C7H7N3.C7H8N2O4.C5H4N2O4/c1-3-22-14(21)11-8-16-15(23-2)19-13(11)18-10-5-4-9-7-17-20-12(9)6-10;1-21-13-14-6-9(12(19)20)11(17-13)16-8-3-2-7-5-15-18-10(7)4-8;1-2-13-6(12)4-3-10-7(9)11-5(4)8;8-6-2-1-5-4-9-10-7(5)3-6;1-2-13-6(11)4-3-8-7(12)9-5(4)10;8-3-2(4(9)10)1-6-5(11)7-3/h4-8H,3H2,1-2H3,(H,17,20)(H,16,18,19);2-6H,1H3,(H,15,18)(H,19,20)(H,14,16,17);3H,2H2,1H3;1-4H,8H2,(H,9,10);3H,2H2,1H3,(H2,8,9,10,12);1H,(H,9,10)(H2,6,7,8,11)
InChIKeySESPEHTVNUJLJL-UHFFFAOYSA-N
MW1325.16 g/mol
LogP6.62
Rot. Bonds14

About 2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid

2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 160814509) has the molecular formula C54H51Cl2N19O14S2 and a molecular weight of 1325.16 g/mol. Its IUPAC name is 2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID160814509
Molecular FormulaC54H51Cl2N19O14S2
Molecular Weight1325.16 g/mol
Exact Mass1323.27
IUPAC Name2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCCOC(=O)c1c[nH]c(=O)[nH]c1=O.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1ccc2cn[nH]c2c1.CSc1ncc(C(=O)O)c(Nc2ccc3cn[nH]c3c2)n1.Nc1ccc2cn[nH]c2c1.O=C(O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C15H15N5O2S.C13H11N5O2S.C7H6Cl2N2O2.C7H7N3.C7H8N2O4.C5H4N2O4/c1-3-22-14(21)11-8-16-15(23-2)19-13(11)18-10-5-4-9-7-17-20-12(9)6-10;1-21-13-14-6-9(12(19)20)11(17-13)16-8-3-2-7-5-15-18-10(7)4-8;1-2-13-6(12)4-3-10-7(9)11-5(4)8;8-6-2-1-5-4-9-10-7(5)3-6;1-2-13-6(11)4-3-8-7(12)9-5(4)10;8-3-2(4(9)10)1-6-5(11)7-3/h4-8H,3H2,1-2H3,(H,17,20)(H,16,18,19);2-6H,1H3,(H,15,18)(H,19,20)(H,14,16,17);3H,2H2,1H3;1-4H,8H2,(H,9,10);3H,2H2,1H3,(H2,8,9,10,12);1H,(H,9,10)(H2,6,7,8,11)
InChIKeySESPEHTVNUJLJL-UHFFFAOYSA-N
XLogP6.62
TPSA498.40 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001325.16
LogP ≤ 56.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;6-chloro-2-oxo-1H-pyrimidine-5-carboxylic acid;ethyl 6-chloro-2-oxo-1H-pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 159036489
ethyl 2,4-bis(1H-indazol-6-ylamino)pyrimidine-5-carboxylate;ethyl 4,6-dichloropyrimidine-5-carboxylate
CID 159429540
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxamide;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 160110201
2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 162078637
2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxamide;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 162197068

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 160814509) is 2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid is CCOC(=O)c1c[nH]c(=O)[nH]c1=O.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1ccc2cn[nH]c2c1.CSc1ncc(C(=O)O)c(Nc2ccc3cn[nH]c3c2)n1.Nc1ccc2cn[nH]c2c1.O=C(O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is SESPEHTVNUJLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S.C13H11N5O2S.C7H6Cl2N2O2.C7H7N3.C7H8N2O4.C5H4N2O4/c1-3-22-14(21)11-8-16-15(23-2)19-13(11)18-10-5-4-9-7-17-20-12(9)6-10;1-21-13-14-6-9(12(19)20)11(17-13)16-8-3-2-7-5-15-18-10(7)4-8;1-2-13-6(12)4-3-10-7(9)11-5(4)8;8-6-2-1-5-4-9-10-7(5)3-6;1-2-13-6(11)4-3-8-7(12)9-5(4)10;8-3-2(4(9)10)1-6-5(11)7-3/h4-8H,3H2,1-2H3,(H,17,20)(H,16,18,19);2-6H,1H3,(H,15,18)(H,19,20)(H,14,16,17);3H,2H2,1H3;1-4H,8H2,(H,9,10);3H,2H2,1H3,(H2,8,9,10,12);1H,(H,9,10)(H2,6,7,8,11).
What are the key properties of 2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid?
2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 1325.16 g/mol, XLogP of 6.62, 14 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 160814509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).