5-[(4-chlorophenyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one

C23H22ClN5O2 — CID 135659146

IUPAC5-[(4-chlorophenyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one
SMILESCCOc1ccc2nc(Nc3nc(C)c(Cc4ccc(Cl)cc4)c(=O)[nH]3)nc(C)c2c1
InChIInChI=1S/C23H22ClN5O2/c1-4-31-17-9-10-20-18(12-17)13(2)25-22(27-20)29-23-26-14(3)19(21(30)28-23)11-15-5-7-16(24)8-6-15/h5-10,12H,4,11H2,1-3H3,(H2,25,26,27,28,29,30)
InChIKeyVYWHIQVUTPHSGQ-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.72
Rot. Bonds6

About 5-[(4-chlorophenyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one

5-[(4-chlorophenyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135659146) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one
PubChem CID135659146
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name5-[(4-chlorophenyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one
SMILESCCOc1ccc2nc(Nc3nc(C)c(Cc4ccc(Cl)cc4)c(=O)[nH]3)nc(C)c2c1
InChIInChI=1S/C23H22ClN5O2/c1-4-31-17-9-10-20-18(12-17)13(2)25-22(27-20)29-23-26-14(3)19(21(30)28-23)11-15-5-7-16(24)8-6-15/h5-10,12H,4,11H2,1-3H3,(H2,25,26,27,28,29,30)
InChIKeyVYWHIQVUTPHSGQ-UHFFFAOYSA-N
XLogP4.72
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one (CID 135659146) is 5-[(4-chlorophenyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one is CCOc1ccc2nc(Nc3nc(C)c(Cc4ccc(Cl)cc4)c(=O)[nH]3)nc(C)c2c1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is VYWHIQVUTPHSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-4-31-17-9-10-20-18(12-17)13(2)25-22(27-20)29-23-26-14(3)19(21(30)28-23)11-15-5-7-16(24)8-6-15/h5-10,12H,4,11H2,1-3H3,(H2,25,26,27,28,29,30).
What are the key properties of 5-[(4-chlorophenyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one?
5-[(4-chlorophenyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 435.92 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135659146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).