8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

C30H23N5O2S — CID 137053248

IUPAC8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccc(Cc3ccccc3)cc2)nc2c(-c3csc(Nc4ccccc4)n3)nccc12
InChIInChI=1S/C30H23N5O2S/c36-29-24-15-16-31-28(25-19-38-30(33-25)32-22-9-5-2-6-10-22)27(24)34-26(35-29)18-37-23-13-11-21(12-14-23)17-20-7-3-1-4-8-20/h1-16,19H,17-18H2,(H,32,33)(H,34,35,36)
InChIKeyLYIWIPIBMFIEJG-UHFFFAOYSA-N
MW517.61 g/mol
LogP6.36
Rot. Bonds8

About 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137053248) has the molecular formula C30H23N5O2S and a molecular weight of 517.61 g/mol. Its IUPAC name is 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137053248
Molecular FormulaC30H23N5O2S
Molecular Weight517.61 g/mol
Exact Mass517.16
IUPAC Name8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccc(Cc3ccccc3)cc2)nc2c(-c3csc(Nc4ccccc4)n3)nccc12
InChIInChI=1S/C30H23N5O2S/c36-29-24-15-16-31-28(25-19-38-30(33-25)32-22-9-5-2-6-10-22)27(24)34-26(35-29)18-37-23-13-11-21(12-14-23)17-20-7-3-1-4-8-20/h1-16,19H,17-18H2,(H,32,33)(H,34,35,36)
InChIKeyLYIWIPIBMFIEJG-UHFFFAOYSA-N
XLogP6.36
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137053248) is 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(COc2ccc(Cc3ccccc3)cc2)nc2c(-c3csc(Nc4ccccc4)n3)nccc12.
What is the InChIKey of 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is LYIWIPIBMFIEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O2S/c36-29-24-15-16-31-28(25-19-38-30(33-25)32-22-9-5-2-6-10-22)27(24)34-26(35-29)18-37-23-13-11-21(12-14-23)17-20-7-3-1-4-8-20/h1-16,19H,17-18H2,(H,32,33)(H,34,35,36).
What are the key properties of 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 517.61 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137053248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).