4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide

C11H9N5O4S — CID 135475111

IUPAC4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(Sc2nc(N)cc(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9N5O4S/c12-8-4-9(17)15-11(14-8)21-7-2-1-5(10(13)18)3-6(7)16(19)20/h1-4H,(H2,13,18)(H3,12,14,15,17)
InChIKeyYSJVULZBBVKSIJ-UHFFFAOYSA-N
MW307.29 g/mol
LogP0.51
Rot. Bonds4

About 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide

4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 135475111) has the molecular formula C11H9N5O4S and a molecular weight of 307.29 g/mol. Its IUPAC name is 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide
PubChem CID135475111
Molecular FormulaC11H9N5O4S
Molecular Weight307.29 g/mol
Exact Mass307.04
IUPAC Name4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(Sc2nc(N)cc(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9N5O4S/c12-8-4-9(17)15-11(14-8)21-7-2-1-5(10(13)18)3-6(7)16(19)20/h1-4H,(H2,13,18)(H3,12,14,15,17)
InChIKeyYSJVULZBBVKSIJ-UHFFFAOYSA-N
XLogP0.51
TPSA158.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 50.51
H-Bond Donors ≤ 53
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

4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide
CID 62026502
4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
CID 9283449
4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzonitrile
CID 3471707
2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
CID 5239281
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide
CID 136987448
N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76935082
4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone
CID 174394434
4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
CID 67249721
ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
CID 135970719
(4-carbamoyl-2-nitrophenyl)boronic acid
CID 131396967
ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772771
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 135574679

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide (CID 135475111) is 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide is NC(=O)c1ccc(Sc2nc(N)cc(=O)[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is YSJVULZBBVKSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O4S/c12-8-4-9(17)15-11(14-8)21-7-2-1-5(10(13)18)3-6(7)16(19)20/h1-4H,(H2,13,18)(H3,12,14,15,17).
What are the key properties of 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide?
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 307.29 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 135475111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).