5-nitro-4-(propan-2-ylamino)-1H-pyrimidin-6-one

C7H10N4O3 — CID 135817321

IUPAC5-nitro-4-(propan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(C)Nc1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H10N4O3/c1-4(2)10-6-5(11(13)14)7(12)9-3-8-6/h3-4H,1-2H3,(H2,8,9,10,12)
InChIKeyWQQTVAGXYQJFIZ-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.50
Rot. Bonds3

About 5-nitro-4-(propan-2-ylamino)-1H-pyrimidin-6-one

5-nitro-4-(propan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 135817321) has the molecular formula C7H10N4O3 and a molecular weight of 198.18 g/mol. Its IUPAC name is 5-nitro-4-(propan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-nitro-4-(propan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID135817321
Molecular FormulaC7H10N4O3
Molecular Weight198.18 g/mol
Exact Mass198.08
IUPAC Name5-nitro-4-(propan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(C)Nc1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H10N4O3/c1-4(2)10-6-5(11(13)14)7(12)9-3-8-6/h3-4H,1-2H3,(H2,8,9,10,12)
InChIKeyWQQTVAGXYQJFIZ-UHFFFAOYSA-N
XLogP0.50
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

6-Methylamino-5-nitroisocytosine
CID 135509070
6-(Methylamino)-5-nitro-4-pyrimidinol
CID 135424258
2-amino-4-(ethylamino)-5-nitroso-1H-pyrimidin-6-one
CID 135987603
2-amino-5-nitroso-4-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 135987607
4-(ethylamino)-2-methyl-5-nitro-1H-pyrimidin-6-one
CID 136078497
6-Amino-5-nitropyrimidin-4-ol
CID 135441823
5-Amino-6-(ethylamino)-4(3h)-pyrimidinone
CID 135786481
[(2-Amino-1-methyl-5-nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino]acetaldehyde
CID 45097985
Pyrimidine, 2-amino-4-dimethylamino-6-hydroxy-5-nitro-
CID 171384016
Pyrimidine, 2-amino-1,6-dihydro-1-methyl-4-methylamino-5-nitro-6-oxo-
CID 171384531
2-[(Dimethylamino)methylene]amino-6-methyl-5-nitro-4-pyrimidinol
CID 135536119
2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one
CID 135407704

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-(propan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-nitro-4-(propan-2-ylamino)-1H-pyrimidin-6-one (CID 135817321) is 5-nitro-4-(propan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-nitro-4-(propan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-nitro-4-(propan-2-ylamino)-1H-pyrimidin-6-one is CC(C)Nc1nc[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-(propan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is WQQTVAGXYQJFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O3/c1-4(2)10-6-5(11(13)14)7(12)9-3-8-6/h3-4H,1-2H3,(H2,8,9,10,12).
What are the key properties of 5-nitro-4-(propan-2-ylamino)-1H-pyrimidin-6-one?
5-nitro-4-(propan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 198.18 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-(propan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 135817321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).