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

C8H14N6O3 — CID 135689382

IUPAC2-amino-4-[(1-amino-2-methylpropan-2-yl)amino]-5-nitro-1H-pyrimidin-6-one
SMILESCC(C)(CN)Nc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H14N6O3/c1-8(2,3-9)13-5-4(14(16)17)6(15)12-7(10)11-5/h3,9H2,1-2H3,(H4,10,11,12,13,15)
InChIKeyQRAJNGVVTDGEAS-UHFFFAOYSA-N
MW242.24 g/mol
LogP-0.59
Rot. Bonds4

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

2-amino-4-[(1-amino-2-methylpropan-2-yl)amino]-5-nitro-1H-pyrimidin-6-one (PubChem CID 135689382) has the molecular formula C8H14N6O3 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-amino-4-[(1-amino-2-methylpropan-2-yl)amino]-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[(1-amino-2-methylpropan-2-yl)amino]-5-nitro-1H-pyrimidin-6-one
PubChem CID135689382
Molecular FormulaC8H14N6O3
Molecular Weight242.24 g/mol
Exact Mass242.11
IUPAC Name2-amino-4-[(1-amino-2-methylpropan-2-yl)amino]-5-nitro-1H-pyrimidin-6-one
SMILESCC(C)(CN)Nc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H14N6O3/c1-8(2,3-9)13-5-4(14(16)17)6(15)12-7(10)11-5/h3,9H2,1-2H3,(H4,10,11,12,13,15)
InChIKeyQRAJNGVVTDGEAS-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(1-amino-2-methylpropan-2-yl)amino]-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[(1-amino-2-methylpropan-2-yl)amino]-5-nitro-1H-pyrimidin-6-one (CID 135689382) is 2-amino-4-[(1-amino-2-methylpropan-2-yl)amino]-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[(1-amino-2-methylpropan-2-yl)amino]-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[(1-amino-2-methylpropan-2-yl)amino]-5-nitro-1H-pyrimidin-6-one is CC(C)(CN)Nc1nc(N)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-amino-4-[(1-amino-2-methylpropan-2-yl)amino]-5-nitro-1H-pyrimidin-6-one?
The InChIKey is QRAJNGVVTDGEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N6O3/c1-8(2,3-9)13-5-4(14(16)17)6(15)12-7(10)11-5/h3,9H2,1-2H3,(H4,10,11,12,13,15).
What are the key properties of 2-amino-4-[(1-amino-2-methylpropan-2-yl)amino]-5-nitro-1H-pyrimidin-6-one?
2-amino-4-[(1-amino-2-methylpropan-2-yl)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-[(1-amino-2-methylpropan-2-yl)amino]-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135689382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).