2-(benzotriazol-1-yloxy)-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2,4-dioxo-1H-pyrimidine-5-carbonyl chloride;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate

C59H59Cl5N20O20 — CID 159336933

IUPAC2-(benzotriazol-1-yloxy)-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2,4-dioxo-1H-pyrimidine-5-carbonyl chloride;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c(=O)[nH]c1=O.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1NC1CCC1.O=C(Cl)c1c[nH]c(=O)[nH]c1=O.O=C(O)c1c[nH]c(=O)[nH]c1=O.O=C(O)c1cnc(Cl)nc1NC1CCC1.O=C(O)c1cnc(On2nnc3ccccc32)nc1NC1CCC1
InChIInChI=1S/C15H14N6O3.C11H14ClN3O2.C9H10ClN3O2.C7H6Cl2N2O2.C7H8N2O4.C5H3ClN2O3.C5H4N2O4/c22-14(23)10-8-16-15(18-13(10)17-9-4-3-5-9)24-21-12-7-2-1-6-11(12)19-20-21;1-2-17-10(16)8-6-13-11(12)15-9(8)14-7-4-3-5-7;10-9-11-4-6(8(14)15)7(13-9)12-5-2-1-3-5;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-2-13-6(11)4-3-8-7(12)9-5(4)10;6-3(9)2-1-7-5(11)8-4(2)10;8-3-2(4(9)10)1-6-5(11)7-3/h1-2,6-9H,3-5H2,(H,22,23)(H,16,17,18);6-7H,2-5H2,1H3,(H,13,14,15);4-5H,1-3H2,(H,14,15)(H,11,12,13);3H,2H2,1H3;3H,2H2,1H3,(H2,8,9,10,12);1H,(H2,7,8,10,11);1H,(H,9,10)(H2,6,7,8,11)
InChIKeyLFQUBIZBWHXXNC-UHFFFAOYSA-N
MW1545.51 g/mol
LogP5.19
Rot. Bonds18

About 2-(benzotriazol-1-yloxy)-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2,4-dioxo-1H-pyrimidine-5-carbonyl chloride;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate

2-(benzotriazol-1-yloxy)-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2,4-dioxo-1H-pyrimidine-5-carbonyl chloride;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 159336933) has the molecular formula C59H59Cl5N20O20 and a molecular weight of 1545.51 g/mol. Its IUPAC name is 2-(benzotriazol-1-yloxy)-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2,4-dioxo-1H-pyrimidine-5-carbonyl chloride;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-(benzotriazol-1-yloxy)-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2,4-dioxo-1H-pyrimidine-5-carbonyl chloride;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID159336933
Molecular FormulaC59H59Cl5N20O20
Molecular Weight1545.51 g/mol
Exact Mass1542.27
IUPAC Name2-(benzotriazol-1-yloxy)-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2,4-dioxo-1H-pyrimidine-5-carbonyl chloride;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c(=O)[nH]c1=O.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1NC1CCC1.O=C(Cl)c1c[nH]c(=O)[nH]c1=O.O=C(O)c1c[nH]c(=O)[nH]c1=O.O=C(O)c1cnc(Cl)nc1NC1CCC1.O=C(O)c1cnc(On2nnc3ccccc32)nc1NC1CCC1
InChIInChI=1S/C15H14N6O3.C11H14ClN3O2.C9H10ClN3O2.C7H6Cl2N2O2.C7H8N2O4.C5H3ClN2O3.C5H4N2O4/c22-14(23)10-8-16-15(18-13(10)17-9-4-3-5-9)24-21-12-7-2-1-6-11(12)19-20-21;1-2-17-10(16)8-6-13-11(12)15-9(8)14-7-4-3-5-7;10-9-11-4-6(8(14)15)7(13-9)12-5-2-1-3-5;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-2-13-6(11)4-3-8-7(12)9-5(4)10;6-3(9)2-1-7-5(11)8-4(2)10;8-3-2(4(9)10)1-6-5(11)7-3/h1-2,6-9H,3-5H2,(H,22,23)(H,16,17,18);6-7H,2-5H2,1H3,(H,13,14,15);4-5H,1-3H2,(H,14,15)(H,11,12,13);3H,2H2,1H3;3H,2H2,1H3,(H2,8,9,10,12);1H,(H2,7,8,10,11);1H,(H,9,10)(H2,6,7,8,11)
InChIKeyLFQUBIZBWHXXNC-UHFFFAOYSA-N
XLogP5.19
TPSA584.18 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds18
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001545.51
LogP ≤ 55.19
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 2-(benzotriazol-1-yloxy)-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2,4-dioxo-1H-pyrimidine-5-carbonyl chloride;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yloxy)-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2,4-dioxo-1H-pyrimidine-5-carbonyl chloride;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-(benzotriazol-1-yloxy)-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2,4-dioxo-1H-pyrimidine-5-carbonyl chloride;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 159336933) is 2-(benzotriazol-1-yloxy)-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2,4-dioxo-1H-pyrimidine-5-carbonyl chloride;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-(benzotriazol-1-yloxy)-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2,4-dioxo-1H-pyrimidine-5-carbonyl chloride;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-(benzotriazol-1-yloxy)-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2,4-dioxo-1H-pyrimidine-5-carbonyl chloride;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c(=O)[nH]c1=O.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1NC1CCC1.O=C(Cl)c1c[nH]c(=O)[nH]c1=O.O=C(O)c1c[nH]c(=O)[nH]c1=O.O=C(O)c1cnc(Cl)nc1NC1CCC1.O=C(O)c1cnc(On2nnc3ccccc32)nc1NC1CCC1.
What is the InChIKey of 2-(benzotriazol-1-yloxy)-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2,4-dioxo-1H-pyrimidine-5-carbonyl chloride;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is LFQUBIZBWHXXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3.C11H14ClN3O2.C9H10ClN3O2.C7H6Cl2N2O2.C7H8N2O4.C5H3ClN2O3.C5H4N2O4/c22-14(23)10-8-16-15(18-13(10)17-9-4-3-5-9)24-21-12-7-2-1-6-11(12)19-20-21;1-2-17-10(16)8-6-13-11(12)15-9(8)14-7-4-3-5-7;10-9-11-4-6(8(14)15)7(13-9)12-5-2-1-3-5;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-2-13-6(11)4-3-8-7(12)9-5(4)10;6-3(9)2-1-7-5(11)8-4(2)10;8-3-2(4(9)10)1-6-5(11)7-3/h1-2,6-9H,3-5H2,(H,22,23)(H,16,17,18);6-7H,2-5H2,1H3,(H,13,14,15);4-5H,1-3H2,(H,14,15)(H,11,12,13);3H,2H2,1H3;3H,2H2,1H3,(H2,8,9,10,12);1H,(H2,7,8,10,11);1H,(H,9,10)(H2,6,7,8,11).
What are the key properties of 2-(benzotriazol-1-yloxy)-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2,4-dioxo-1H-pyrimidine-5-carbonyl chloride;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
2-(benzotriazol-1-yloxy)-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2,4-dioxo-1H-pyrimidine-5-carbonyl chloride;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate has a molecular weight of 1545.51 g/mol, XLogP of 5.19, 18 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yloxy)-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2,4-dioxo-1H-pyrimidine-5-carbonyl chloride;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 159336933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).