2-amino-4-(methylamino)-5-nitro-1H-pyrimidin-6-one

C5H7N5O3 — CID 135509070

IUPAC2-amino-4-(methylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCNc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)
InChIKeyNMCMUSAXKISTKW-UHFFFAOYSA-N
MW185.14 g/mol
LogP-0.70
Rot. Bonds2

About 2-amino-4-(methylamino)-5-nitro-1H-pyrimidin-6-one

2-amino-4-(methylamino)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135509070) has the molecular formula C5H7N5O3 and a molecular weight of 185.14 g/mol. Its IUPAC name is 2-amino-4-(methylamino)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-(methylamino)-5-nitro-1H-pyrimidin-6-one
PubChem CID135509070
Molecular FormulaC5H7N5O3
Molecular Weight185.14 g/mol
Exact Mass185.05
IUPAC Name2-amino-4-(methylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCNc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)
InChIKeyNMCMUSAXKISTKW-UHFFFAOYSA-N
XLogP-0.70
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 5-0.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(methylamino)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-(methylamino)-5-nitro-1H-pyrimidin-6-one (CID 135509070) is 2-amino-4-(methylamino)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-(methylamino)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-(methylamino)-5-nitro-1H-pyrimidin-6-one is CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-amino-4-(methylamino)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is NMCMUSAXKISTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11).
What are the key properties of 2-amino-4-(methylamino)-5-nitro-1H-pyrimidin-6-one?
2-amino-4-(methylamino)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 185.14 g/mol, XLogP of -0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(methylamino)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135509070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).