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

C14H13N5O2S — CID 50906046

IUPAC3-ethyl-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one
SMILESCCn1c(Nc2cc(=O)[nH]c(=S)[nH]2)nc2ccccc2c1=O
InChIInChI=1S/C14H13N5O2S/c1-2-19-12(21)8-5-3-4-6-9(8)15-13(19)16-10-7-11(20)18-14(22)17-10/h3-7H,2H2,1H3,(H3,15,16,17,18,20,22)
InChIKeySBJNMUWXYDOBHS-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.91
Rot. Bonds3

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

3-ethyl-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one (PubChem CID 50906046) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is 3-ethyl-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one
PubChem CID50906046
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name3-ethyl-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one
SMILESCCn1c(Nc2cc(=O)[nH]c(=S)[nH]2)nc2ccccc2c1=O
InChIInChI=1S/C14H13N5O2S/c1-2-19-12(21)8-5-3-4-6-9(8)15-13(19)16-10-7-11(20)18-14(22)17-10/h3-7H,2H2,1H3,(H3,15,16,17,18,20,22)
InChIKeySBJNMUWXYDOBHS-UHFFFAOYSA-N
XLogP1.91
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one
CID 50906253
N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-oxo-1H-quinoline-4-carbohydrazide
CID 18289419
2-anilino-3-propylquinazolin-4-one
CID 10901968
2-[(2Z)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-ethylquinazolin-4-one
CID 8983439
3-ethyl-2-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]quinazolin-4-one
CID 8983430
3-ethyl-2-[(2Z)-2-[1-(4-ethylphenyl)ethylidene]hydrazinyl]quinazolin-4-one
CID 8983747
3-ethyl-2-phenylquinazolin-4-one
CID 12626608
3-ethyl-2-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]quinazolin-4-one
CID 8983492
2-[(2Z)-2-[1-(4-chlorophenyl)propylidene]hydrazinyl]-3-ethylquinazolin-4-one
CID 8983579
3-ethyl-2-[(2Z)-2-(4-phenylbutan-2-ylidene)hydrazinyl]quinazolin-4-one
CID 8983457
3-ethyl-2-[(2E)-2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]quinazolin-4-one
CID 135729400
N'-(3-ethyl-4-oxoquinazolin-2-yl)-3,4-dimethylbenzohydrazide
CID 51251526

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one?
The IUPAC name of 3-ethyl-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one (CID 50906046) is 3-ethyl-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one.
What is the SMILES notation for 3-ethyl-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one?
The canonical SMILES for 3-ethyl-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one is CCn1c(Nc2cc(=O)[nH]c(=S)[nH]2)nc2ccccc2c1=O.
What is the InChIKey of 3-ethyl-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one?
The InChIKey is SBJNMUWXYDOBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c1-2-19-12(21)8-5-3-4-6-9(8)15-13(19)16-10-7-11(20)18-14(22)17-10/h3-7H,2H2,1H3,(H3,15,16,17,18,20,22).
What are the key properties of 3-ethyl-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one?
3-ethyl-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one has a molecular weight of 315.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]quinazolin-4-one is sourced from PubChem (CID 50906046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).