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

C54H44N18O13S3 — CID 159652023

IUPAC2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;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);4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxylic acid
SMILESCOc1cnc(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)c1csc2c(=O)[nH]c(-c3ccccn3)nc12
InChIInChI=1S/2C18H14N6O4S.C12H7N3O3S.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);1-5H,(H,17,18)(H,14,15,16);3H,2,7H2,1H3,(H,8,9,10)
InChIKeyMRRPPGJENZRDTJ-UHFFFAOYSA-N
MW1249.26 g/mol
LogP3.12
Rot. Bonds14

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

2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;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);4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxylic acid (PubChem CID 159652023) has the molecular formula C54H44N18O13S3 and a molecular weight of 1249.26 g/mol. Its IUPAC name is 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;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);4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;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);4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxylic acid
PubChem CID159652023
Molecular FormulaC54H44N18O13S3
Molecular Weight1249.26 g/mol
Exact Mass1248.25
IUPAC Name2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;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);4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxylic acid
SMILESCOc1cnc(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)c1csc2c(=O)[nH]c(-c3ccccn3)nc12
InChIInChI=1S/2C18H14N6O4S.C12H7N3O3S.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);1-5H,(H,17,18)(H,14,15,16);3H,2,7H2,1H3,(H,8,9,10)
InChIKeyMRRPPGJENZRDTJ-UHFFFAOYSA-N
XLogP3.12
TPSA462.38 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.26
LogP ≤ 53.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;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);4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-4-carboxylic acid;4-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 159065850
6-aminopyridine-3-carboxylic acid;4-hydroxy-2-methyl-1,1-dioxo-N-[5-(propylcarbamoyl)-2-pyridinyl]thieno[2,3-e]thiazine-3-carboxamide;6-[(4-hydroxy-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carbonyl)amino]pyridine-3-carboxylic acid;methyl 4-hydroxy-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carboxylate;propan-1-amine
CID 160828069
4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidine-7-carboxylic acid;(5-methoxy-6-methylidene-1H-pyrimidin-2-yl)methanamine;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 162057239
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

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;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);4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;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);4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxylic acid (CID 159652023) is 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;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);4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;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);4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;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);4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxylic acid 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)c1csc2c(=O)[nH]c(-c3ccccn3)nc12.
What is the InChIKey of 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;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);4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxylic acid?
The InChIKey is MRRPPGJENZRDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14N6O4S.C12H7N3O3S.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);1-5H,(H,17,18)(H,14,15,16);3H,2,7H2,1H3,(H,8,9,10).
What are the key properties of 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;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);4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxylic acid?
2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;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);4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxylic acid has a molecular weight of 1249.26 g/mol, XLogP of 3.12, 14 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-methoxy-1H-pyrimidin-6-one;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);4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 159652023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).