6-[4-(2-aminopyrimidin-4-yl)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one

C23H16ClN5OS — CID 51348129

IUPAC6-[4-(2-aminopyrimidin-4-yl)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESNc1nccc(-c2ccc(-c3cc4c(s3)c(=O)ncn4Cc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C23H16ClN5OS/c24-17-7-1-14(2-8-17)12-29-13-27-22(30)21-19(29)11-20(31-21)16-5-3-15(4-6-16)18-9-10-26-23(25)28-18/h1-11,13H,12H2,(H2,25,26,28)
InChIKeyMPXHMYWNBCEXEH-UHFFFAOYSA-N
MW445.94 g/mol
LogP4.87
Rot. Bonds4

About 6-[4-(2-aminopyrimidin-4-yl)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one

6-[4-(2-aminopyrimidin-4-yl)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 51348129) has the molecular formula C23H16ClN5OS and a molecular weight of 445.94 g/mol. Its IUPAC name is 6-[4-(2-aminopyrimidin-4-yl)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-(2-aminopyrimidin-4-yl)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID51348129
Molecular FormulaC23H16ClN5OS
Molecular Weight445.94 g/mol
Exact Mass445.08
IUPAC Name6-[4-(2-aminopyrimidin-4-yl)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESNc1nccc(-c2ccc(-c3cc4c(s3)c(=O)ncn4Cc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C23H16ClN5OS/c24-17-7-1-14(2-8-17)12-29-13-27-22(30)21-19(29)11-20(31-21)16-5-3-15(4-6-16)18-9-10-26-23(25)28-18/h1-11,13H,12H2,(H2,25,26,28)
InChIKeyMPXHMYWNBCEXEH-UHFFFAOYSA-N
XLogP4.87
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.94
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-aminopyrimidin-4-yl)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-[4-(2-aminopyrimidin-4-yl)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one (CID 51348129) is 6-[4-(2-aminopyrimidin-4-yl)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-(2-aminopyrimidin-4-yl)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-(2-aminopyrimidin-4-yl)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one is Nc1nccc(-c2ccc(-c3cc4c(s3)c(=O)ncn4Cc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 6-[4-(2-aminopyrimidin-4-yl)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MPXHMYWNBCEXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5OS/c24-17-7-1-14(2-8-17)12-29-13-27-22(30)21-19(29)11-20(31-21)16-5-3-15(4-6-16)18-9-10-26-23(25)28-18/h1-11,13H,12H2,(H2,25,26,28).
What are the key properties of 6-[4-(2-aminopyrimidin-4-yl)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
6-[4-(2-aminopyrimidin-4-yl)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 445.94 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-aminopyrimidin-4-yl)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 51348129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).