2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;tert-butyl 2-[(3R,4R)-4-[[5-carbamoyl-4-(4-methylanilino)pyrimidin-2-yl]amino]oxan-3-yl]acetate;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid

C67H72Cl6N22O13 — CID 158793756

About 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;tert-butyl 2-[(3R,4R)-4-[[5-carbamoyl-4-(4-methylanilino)pyrimidin-2-yl]amino]oxan-3-yl]acetate;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid

2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;tert-butyl 2-[(3R,4R)-4-[[5-carbamoyl-4-(4-methylanilino)pyrimidin-2-yl]amino]oxan-3-yl]acetate;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 158793756) has the molecular formula C67H72Cl6N22O13 and a molecular weight of 1606.17 g/mol. Its IUPAC name is 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;tert-butyl 2-[(3R,4R)-4-[[5-carbamoyl-4-(4-methylanilino)pyrimidin-2-yl]amino]oxan-3-yl]acetate;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;tert-butyl 2-[(3R,4R)-4-[[5-carbamoyl-4-(4-methylanilino)pyrimidin-2-yl]amino]oxan-3-yl]acetate;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid
• PubChem CID: 158793756
• Molecular Formula: C67H72Cl6N22O13
• Molecular Weight: 1606.17 g/mol
• Exact Mass: 1602.38
• IUPAC Name: 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;tert-butyl 2-[(3R,4R)-4-[[5-carbamoyl-4-(4-methylanilino)pyrimidin-2-yl]amino]oxan-3-yl]acetate;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid
• SMILES: Cc1ccc(Nc2nc(Cl)ncc2C(N)=O)cc1.Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3CC(=O)OC(C)(C)C)ncc2C(N)=O)cc1.Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1.NC(=O)c1cnc(Cl)nc1Cl.O=C(Cl)c1cnc(Cl)nc1Cl.O=C(O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C23H31N5O4.C17H22N6O2.C12H11ClN4O.C5HCl3N2O.C5H3Cl2N3O.C5H4N2O4/c1-14-5-7-16(8-6-14)26-21-17(20(24)30)12-25-22(28-21)27-18-9-10-31-13-15(18)11-19(29)32-23(2,3)4;1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18;1-7-2-4-8(5-3-7)16-11-9(10(14)18)6-15-12(13)17-11;6-3-2(4(7)11)1-9-5(8)10-3;6-3-2(4(8)11)1-9-5(7)10-3;8-3-2(4(9)10)1-6-5(11)7-3/h5-8,12,15,18H,9-11,13H2,1-4H3,(H2,24,30)(H2,25,26,27,28);2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23);2-6H,1H3,(H2,14,18)(H,15,16,17);1H;1H,(H2,8,11);1H,(H,9,10)(H2,6,7,8,11)/t15-,18+;13-,14+;;;;/m00..../s1
• InChIKey: ISPKQLQFNCRXPM-QGFWZPEZSA-N
• XLogP: 8.42
• TPSA: 552.28 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1606.17
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;tert-butyl 2-[(3R,4R)-4-[[5-carbamoyl-4-(4-methylanilino)pyrimidin-2-yl]amino]oxan-3-yl]acetate;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;tert-butyl 2-[(3R,4R)-4-[[5-carbamoyl-4-(4-methylanilino)pyrimidin-2-yl]amino]oxan-3-yl]acetate;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid (CID 158793756) is 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;tert-butyl 2-[(3R,4R)-4-[[5-carbamoyl-4-(4-methylanilino)pyrimidin-2-yl]amino]oxan-3-yl]acetate;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;tert-butyl 2-[(3R,4R)-4-[[5-carbamoyl-4-(4-methylanilino)pyrimidin-2-yl]amino]oxan-3-yl]acetate;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;tert-butyl 2-[(3R,4R)-4-[[5-carbamoyl-4-(4-methylanilino)pyrimidin-2-yl]amino]oxan-3-yl]acetate;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid is Cc1ccc(Nc2nc(Cl)ncc2C(N)=O)cc1.Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3CC(=O)OC(C)(C)C)ncc2C(N)=O)cc1.Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1.NC(=O)c1cnc(Cl)nc1Cl.O=C(Cl)c1cnc(Cl)nc1Cl.O=C(O)c1c[nH]c(=O)[nH]c1=O.

What is the InChIKey of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;tert-butyl 2-[(3R,4R)-4-[[5-carbamoyl-4-(4-methylanilino)pyrimidin-2-yl]amino]oxan-3-yl]acetate;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid?

The InChIKey is ISPKQLQFNCRXPM-QGFWZPEZSA-N. The full InChI is InChI=1S/C23H31N5O4.C17H22N6O2.C12H11ClN4O.C5HCl3N2O.C5H3Cl2N3O.C5H4N2O4/c1-14-5-7-16(8-6-14)26-21-17(20(24)30)12-25-22(28-21)27-18-9-10-31-13-15(18)11-19(29)32-23(2,3)4;1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18;1-7-2-4-8(5-3-7)16-11-9(10(14)18)6-15-12(13)17-11;6-3-2(4(7)11)1-9-5(8)10-3;6-3-2(4(8)11)1-9-5(7)10-3;8-3-2(4(9)10)1-6-5(11)7-3/h5-8,12,15,18H,9-11,13H2,1-4H3,(H2,24,30)(H2,25,26,27,28);2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23);2-6H,1H3,(H2,14,18)(H,15,16,17);1H;1H,(H2,8,11);1H,(H,9,10)(H2,6,7,8,11)/t15-,18+;13-,14+;;;;/m00..../s1.

What are the key properties of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;tert-butyl 2-[(3R,4R)-4-[[5-carbamoyl-4-(4-methylanilino)pyrimidin-2-yl]amino]oxan-3-yl]acetate;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid?

2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;tert-butyl 2-[(3R,4R)-4-[[5-carbamoyl-4-(4-methylanilino)pyrimidin-2-yl]amino]oxan-3-yl]acetate;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 1606.17 g/mol, XLogP of 8.42, 18 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;tert-butyl 2-[(3R,4R)-4-[[5-carbamoyl-4-(4-methylanilino)pyrimidin-2-yl]amino]oxan-3-yl]acetate;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 158793756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).