2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one

C8H14N6O3 — CID 135407704

IUPAC2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one
SMILESCC(C)(N)CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H14N6O3/c1-8(2,10)3-11-5-4(14(16)17)6(15)13-7(9)12-5/h3,10H2,1-2H3,(H4,9,11,12,13,15)
InChIKeyYZRWDRUHCBIIRK-UHFFFAOYSA-N
MW242.24 g/mol
LogP-0.59
Rot. Bonds4

About 2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one

2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one (PubChem CID 135407704) has the molecular formula C8H14N6O3 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one
PubChem CID135407704
Molecular FormulaC8H14N6O3
Molecular Weight242.24 g/mol
Exact Mass242.11
IUPAC Name2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one
SMILESCC(C)(N)CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H14N6O3/c1-8(2,10)3-11-5-4(14(16)17)6(15)13-7(9)12-5/h3,10H2,1-2H3,(H4,9,11,12,13,15)
InChIKeyYZRWDRUHCBIIRK-UHFFFAOYSA-N
XLogP-0.59
TPSA152.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
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

6-Methylamino-5-nitroisocytosine
CID 135509070
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
Pyrimidine, 2,4-bisdimethylamino-6-hydroxy-5-nitro-
CID 135814989
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
3-[(2-Amino-5-nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)(2-cyanoethyl)amino]propanenitrile
CID 135464368
2-amino-4-(5-aminopentylamino)-5-nitro-1H-pyrimidin-6-one
CID 135818385
2,5-diamino-4-[(2-amino-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 135442228
2-amino-4-[(1-amino-2-methylpropan-2-yl)amino]-5-nitro-1H-pyrimidin-6-one
CID 135689382

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one (CID 135407704) is 2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one is CC(C)(N)CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one?
The InChIKey is YZRWDRUHCBIIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N6O3/c1-8(2,10)3-11-5-4(14(16)17)6(15)13-7(9)12-5/h3,10H2,1-2H3,(H4,9,11,12,13,15).
What are the key properties of 2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one?
2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one has a molecular weight of 242.24 g/mol, XLogP of -0.59, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135407704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).