2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one

C22H21N5O2S — CID 135433342

IUPAC2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCOc1ccc2nc(Nc3nc(CSc4ccc(C)cc4)cc(=O)[nH]3)nc(C)c2c1
InChIInChI=1S/C22H21N5O2S/c1-13-4-7-17(8-5-13)30-12-15-10-20(28)26-22(24-15)27-21-23-14(2)18-11-16(29-3)6-9-19(18)25-21/h4-11H,12H2,1-3H3,(H2,23,24,25,26,27,28)
InChIKeyGDPBSDLCGOATGC-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.37
Rot. Bonds6

About 2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one

2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 135433342) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID135433342
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCOc1ccc2nc(Nc3nc(CSc4ccc(C)cc4)cc(=O)[nH]3)nc(C)c2c1
InChIInChI=1S/C22H21N5O2S/c1-13-4-7-17(8-5-13)30-12-15-10-20(28)26-22(24-15)27-21-23-14(2)18-11-16(29-3)6-9-19(18)25-21/h4-11H,12H2,1-3H3,(H2,23,24,25,26,27,28)
InChIKeyGDPBSDLCGOATGC-UHFFFAOYSA-N
XLogP4.37
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 135433342) is 2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one is COc1ccc2nc(Nc3nc(CSc4ccc(C)cc4)cc(=O)[nH]3)nc(C)c2c1.
What is the InChIKey of 2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is GDPBSDLCGOATGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-13-4-7-17(8-5-13)30-12-15-10-20(28)26-22(24-15)27-21-23-14(2)18-11-16(29-3)6-9-19(18)25-21/h4-11H,12H2,1-3H3,(H2,23,24,25,26,27,28).
What are the key properties of 2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 419.51 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135433342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).