2-amino-5-nitro-4-sulfanyl-1H-pyrimidin-6-one

C4H4N4O3S — CID 12737126

IUPAC2-amino-5-nitro-4-sulfanyl-1H-pyrimidin-6-one
SMILESNc1nc(S)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C4H4N4O3S/c5-4-6-2(9)1(8(10)11)3(12)7-4/h(H4,5,6,7,9,12)
InChIKeyXVLGNDDNSSYQCO-UHFFFAOYSA-N
MW188.17 g/mol
LogP-0.45
Rot. Bonds1

About 2-amino-5-nitro-4-sulfanyl-1H-pyrimidin-6-one

2-amino-5-nitro-4-sulfanyl-1H-pyrimidin-6-one (PubChem CID 12737126) has the molecular formula C4H4N4O3S and a molecular weight of 188.17 g/mol. Its IUPAC name is 2-amino-5-nitro-4-sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-nitro-4-sulfanyl-1H-pyrimidin-6-one
PubChem CID12737126
Molecular FormulaC4H4N4O3S
Molecular Weight188.17 g/mol
Exact Mass188.00
IUPAC Name2-amino-5-nitro-4-sulfanyl-1H-pyrimidin-6-one
SMILESNc1nc(S)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C4H4N4O3S/c5-4-6-2(9)1(8(10)11)3(12)7-4/h(H4,5,6,7,9,12)
InChIKeyXVLGNDDNSSYQCO-UHFFFAOYSA-N
XLogP-0.45
TPSA114.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one;hydrochloride
CID 135689385
2-amino-4-[(1-amino-2-methylpropan-2-yl)amino]-5-nitro-1H-pyrimidin-6-one
CID 135689382
2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one
CID 136650976
[(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea
CID 137048086
2,7-diamino-3,6-dinitro-4H-pyrazolo[1,5-a]pyrimidin-5-one;nitric acid
CID 175553234
2,3,5,6-tetranitrobenzene-1,4-diamine
CID 14921108
4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one
CID 14893043
3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)imino]-2-nitropropanal
CID 135452730
2-methyl-5-nitro-1H-imidazole-4-thiol
CID 3628941
2-amino-4-[[(2S)-2-(benzylamino)pentyl]amino]-5-nitro-1H-pyrimidin-6-one
CID 135430543
2,4-diamino-5-(2,4-dinitroanilino)-1H-pyrimidin-6-one
CID 135455399
2-amino-5-methyl-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 537534

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-nitro-4-sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-nitro-4-sulfanyl-1H-pyrimidin-6-one (CID 12737126) is 2-amino-5-nitro-4-sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-nitro-4-sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-nitro-4-sulfanyl-1H-pyrimidin-6-one is Nc1nc(S)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 2-amino-5-nitro-4-sulfanyl-1H-pyrimidin-6-one?
The InChIKey is XVLGNDDNSSYQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4O3S/c5-4-6-2(9)1(8(10)11)3(12)7-4/h(H4,5,6,7,9,12).
What are the key properties of 2-amino-5-nitro-4-sulfanyl-1H-pyrimidin-6-one?
2-amino-5-nitro-4-sulfanyl-1H-pyrimidin-6-one has a molecular weight of 188.17 g/mol, XLogP of -0.45, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-nitro-4-sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 12737126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).