2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidine-7-carboxylic acid;bis(N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide)

C54H46N18O13S3 — CID 162183903

About 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidine-7-carboxylic acid;bis(N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide)

2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidine-7-carboxylic acid;bis(N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide) (PubChem CID 162183903) has the molecular formula C54H46N18O13S3 and a molecular weight of 1251.28 g/mol. Its IUPAC name is 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidine-7-carboxylic acid;bis(N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide).

Molecular Properties

• Compound Name: 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidine-7-carboxylic acid;bis(N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide)
• PubChem CID: 162183903
• Molecular Formula: C54H46N18O13S3
• Molecular Weight: 1251.28 g/mol
• Exact Mass: 1250.27
• IUPAC Name: 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidine-7-carboxylic acid;bis(N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide)
• SMILES: COc1cnc(CN)[nH]c1=O.COc1cnc(CNC(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)[nH]c1=O.COc1cnc(CNC(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)[nH]c1=O.O=C(O)c1csc2c1NC(c1ccccn1)=NC2O
• InChI: InChI=1S/2C18H14N6O4S.C12H9N3O3S.C6H9N3O2/c2*1-28-11-6-20-12(22-17(11)26)7-21-16(25)9-8-29-14-13(9)23-15(24-18(14)27)10-4-2-3-5-19-10;16-11-9-8(6(5-19-9)12(17)18)14-10(15-11)7-3-1-2-4-13-7;1-11-4-3-8-5(2-7)9-6(4)10/h2*2-6,8H,7H2,1H3,(H,21,25)(H,20,22,26)(H,23,24,27);1-5,11,16H,(H,14,15)(H,17,18);3H,2,7H2,1H3,(H,8,9,10)
• InChIKey: ZPKGDKLRCYIPQW-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 461.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.28
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidine-7-carboxylic acid;bis(N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide)?

The IUPAC name of 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidine-7-carboxylic acid;bis(N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide) (CID 162183903) is 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidine-7-carboxylic acid;bis(N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide).

What is the SMILES notation for 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidine-7-carboxylic acid;bis(N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide)?

The canonical SMILES for 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidine-7-carboxylic acid;bis(N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide) is COc1cnc(CN)[nH]c1=O.COc1cnc(CNC(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)[nH]c1=O.COc1cnc(CNC(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)[nH]c1=O.O=C(O)c1csc2c1NC(c1ccccn1)=NC2O.

What is the InChIKey of 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidine-7-carboxylic acid;bis(N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide)?

The InChIKey is ZPKGDKLRCYIPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14N6O4S.C12H9N3O3S.C6H9N3O2/c2*1-28-11-6-20-12(22-17(11)26)7-21-16(25)9-8-29-14-13(9)23-15(24-18(14)27)10-4-2-3-5-19-10;16-11-9-8(6(5-19-9)12(17)18)14-10(15-11)7-3-1-2-4-13-7;1-11-4-3-8-5(2-7)9-6(4)10/h2*2-6,8H,7H2,1H3,(H,21,25)(H,20,22,26)(H,23,24,27);1-5,11,16H,(H,14,15)(H,17,18);3H,2,7H2,1H3,(H,8,9,10).

What are the key properties of 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidine-7-carboxylic acid;bis(N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide)?

2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidine-7-carboxylic acid;bis(N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide) has a molecular weight of 1251.28 g/mol, XLogP of 3.08, 14 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidine-7-carboxylic acid;bis(N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide) is sourced from PubChem (CID 162183903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).