4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone

C18H16N4O4S — CID 174394434

IUPAC4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone
SMILESCSc1nc(N)cc(=O)[nH]1.O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H9NO3.C5H7N3OS/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17;1-10-5-7-3(6)2-4(9)8-5/h1-9H;2H,1H3,(H3,6,7,8,9)
InChIKeyATINBJLHPNCQEI-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.90
Rot. Bonds4

About 4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone

4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone (PubChem CID 174394434) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Name4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone
PubChem CID174394434
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone
SMILESCSc1nc(N)cc(=O)[nH]1.O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H9NO3.C5H7N3OS/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17;1-10-5-7-3(6)2-4(9)8-5/h1-9H;2H,1H3,(H3,6,7,8,9)
InChIKeyATINBJLHPNCQEI-UHFFFAOYSA-N
XLogP2.90
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
4-(3-nitrobenzoyl)benzoic acid
CID 803392
[6-(3-nitrobenzoyl)-2-pyridinyl]-(3-nitrophenyl)methanone
CID 86047194
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 135574679
S-phenyl 3-nitrobenzenecarbothioate
CID 11219131
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858
(Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol
CID 143818260
(3,4-dinitrophenyl)-(3-nitrophenyl)methanone
CID 3092902
benzamide;3-nitrobenzoic acid
CID 139144379
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone?
The IUPAC name of 4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone (CID 174394434) is 4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone.
What is the SMILES notation for 4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone?
The canonical SMILES for 4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone is CSc1nc(N)cc(=O)[nH]1.O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone?
The InChIKey is ATINBJLHPNCQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C5H7N3OS/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17;1-10-5-7-3(6)2-4(9)8-5/h1-9H;2H,1H3,(H3,6,7,8,9).
What are the key properties of 4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone?
4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone has a molecular weight of 384.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 174394434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).