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

C6H9N5O3 — CID 171384016

IUPAC2-amino-4-(dimethylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCN(C)c1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C6H9N5O3/c1-10(2)4-3(11(13)14)5(12)9-6(7)8-4/h1-2H3,(H3,7,8,9,12)
InChIKeyBTMIMYMBEDIBIR-UHFFFAOYSA-N
MW199.17 g/mol
LogP-0.67
Rot. Bonds2

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

2-amino-4-(dimethylamino)-5-nitro-1H-pyrimidin-6-one (PubChem CID 171384016) has the molecular formula C6H9N5O3 and a molecular weight of 199.17 g/mol. Its IUPAC name is 2-amino-4-(dimethylamino)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-(dimethylamino)-5-nitro-1H-pyrimidin-6-one
PubChem CID171384016
Molecular FormulaC6H9N5O3
Molecular Weight199.17 g/mol
Exact Mass199.07
IUPAC Name2-amino-4-(dimethylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCN(C)c1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C6H9N5O3/c1-10(2)4-3(11(13)14)5(12)9-6(7)8-4/h1-2H3,(H3,7,8,9,12)
InChIKeyBTMIMYMBEDIBIR-UHFFFAOYSA-N
XLogP-0.67
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
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-(dimethylamino)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-(dimethylamino)-5-nitro-1H-pyrimidin-6-one (CID 171384016) is 2-amino-4-(dimethylamino)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-(dimethylamino)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-(dimethylamino)-5-nitro-1H-pyrimidin-6-one is CN(C)c1nc(N)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-amino-4-(dimethylamino)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is BTMIMYMBEDIBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O3/c1-10(2)4-3(11(13)14)5(12)9-6(7)8-4/h1-2H3,(H3,7,8,9,12).
What are the key properties of 2-amino-4-(dimethylamino)-5-nitro-1H-pyrimidin-6-one?
2-amino-4-(dimethylamino)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 199.17 g/mol, XLogP of -0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(dimethylamino)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 171384016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).