2-amino-N-[4-[1-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]pyrimidine-4-carboxamide

C24H17ClN6O2S — CID 51348127

IUPAC2-amino-N-[4-[1-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]pyrimidine-4-carboxamide
SMILESNc1nccc(C(=O)Nc2ccc(-c3cc4c(s3)c(=O)ncn4Cc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C24H17ClN6O2S/c25-16-5-1-14(2-6-16)12-31-13-28-23(33)21-19(31)11-20(34-21)15-3-7-17(8-4-15)29-22(32)18-9-10-27-24(26)30-18/h1-11,13H,12H2,(H,29,32)(H2,26,27,30)
InChIKeyCQRNXADVLQQMLF-UHFFFAOYSA-N
MW488.96 g/mol
LogP4.45
Rot. Bonds5

About 2-amino-N-[4-[1-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]pyrimidine-4-carboxamide

2-amino-N-[4-[1-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]pyrimidine-4-carboxamide (PubChem CID 51348127) has the molecular formula C24H17ClN6O2S and a molecular weight of 488.96 g/mol. Its IUPAC name is 2-amino-N-[4-[1-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-[1-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]pyrimidine-4-carboxamide
PubChem CID51348127
Molecular FormulaC24H17ClN6O2S
Molecular Weight488.96 g/mol
Exact Mass488.08
IUPAC Name2-amino-N-[4-[1-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]pyrimidine-4-carboxamide
SMILESNc1nccc(C(=O)Nc2ccc(-c3cc4c(s3)c(=O)ncn4Cc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C24H17ClN6O2S/c25-16-5-1-14(2-6-16)12-31-13-28-23(33)21-19(31)11-20(34-21)15-3-7-17(8-4-15)29-22(32)18-9-10-27-24(26)30-18/h1-11,13H,12H2,(H,29,32)(H2,26,27,30)
InChIKeyCQRNXADVLQQMLF-UHFFFAOYSA-N
XLogP4.45
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.96
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[1-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-amino-N-[4-[1-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]pyrimidine-4-carboxamide (CID 51348127) is 2-amino-N-[4-[1-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-amino-N-[4-[1-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-amino-N-[4-[1-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]pyrimidine-4-carboxamide is Nc1nccc(C(=O)Nc2ccc(-c3cc4c(s3)c(=O)ncn4Cc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 2-amino-N-[4-[1-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]pyrimidine-4-carboxamide?
The InChIKey is CQRNXADVLQQMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN6O2S/c25-16-5-1-14(2-6-16)12-31-13-28-23(33)21-19(31)11-20(34-21)15-3-7-17(8-4-15)29-22(32)18-9-10-27-24(26)30-18/h1-11,13H,12H2,(H,29,32)(H2,26,27,30).
What are the key properties of 2-amino-N-[4-[1-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]pyrimidine-4-carboxamide?
2-amino-N-[4-[1-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 488.96 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[1-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 51348127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).