3-(4-methoxyphenyl)-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one

C19H15N5O3S — CID 50906253

IUPAC3-(4-methoxyphenyl)-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one
SMILESCOc1ccc(-n2c(Nc3cc(=O)[nH]c(=S)[nH]3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C19H15N5O3S/c1-27-12-8-6-11(7-9-12)24-17(26)13-4-2-3-5-14(13)20-18(24)21-15-10-16(25)23-19(28)22-15/h2-10H,1H3,(H3,20,21,22,23,25,28)
InChIKeyIEAIRGASPHJJTG-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.88
Rot. Bonds4

About 3-(4-methoxyphenyl)-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one

3-(4-methoxyphenyl)-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one (PubChem CID 50906253) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one
PubChem CID50906253
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Name3-(4-methoxyphenyl)-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one
SMILESCOc1ccc(-n2c(Nc3cc(=O)[nH]c(=S)[nH]3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C19H15N5O3S/c1-27-12-8-6-11(7-9-12)24-17(26)13-4-2-3-5-14(13)20-18(24)21-15-10-16(25)23-19(28)22-15/h2-10H,1H3,(H3,20,21,22,23,25,28)
InChIKeyIEAIRGASPHJJTG-UHFFFAOYSA-N
XLogP2.88
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one
CID 50906046
3-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]quinazolin-4-one
CID 50905608
2-amino-3-(4-methoxyphenyl)quinazolin-4-one
CID 71652488
3-(4-methoxyphenyl)-2-phenylquinazolin-4-one
CID 708934
3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 5336410
3-(4-methoxyphenyl)-2-methylsulfanylquinazolin-4-one
CID 659793
3-(4-methoxyphenyl)-2-(trifluoromethyl)quinazolin-4-one
CID 3970898
2-benzyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 1130557
3-phenyl-2-(propan-2-ylamino)quinazolin-4-one
CID 11011362
2-[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-phenylquinazolin-4-one
CID 6511521
2-[(E)-2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one
CID 6435974
2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 5379493

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one (CID 50906253) is 3-(4-methoxyphenyl)-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one is COc1ccc(-n2c(Nc3cc(=O)[nH]c(=S)[nH]3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one?
The InChIKey is IEAIRGASPHJJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c1-27-12-8-6-11(7-9-12)24-17(26)13-4-2-3-5-14(13)20-18(24)21-15-10-16(25)23-19(28)22-15/h2-10H,1H3,(H3,20,21,22,23,25,28).
What are the key properties of 3-(4-methoxyphenyl)-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one?
3-(4-methoxyphenyl)-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one has a molecular weight of 393.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one is sourced from PubChem (CID 50906253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).