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

C8H13N5O3 — CID 135814989

IUPAC2,4-bis(dimethylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCN(C)c1nc(N(C)C)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C8H13N5O3/c1-11(2)6-5(13(15)16)7(14)10-8(9-6)12(3)4/h1-4H3,(H,9,10,14)
InChIKeyHOKNSFFHXLZMTO-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.19
Rot. Bonds3

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

2,4-bis(dimethylamino)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135814989) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2,4-bis(dimethylamino)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-bis(dimethylamino)-5-nitro-1H-pyrimidin-6-one
PubChem CID135814989
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name2,4-bis(dimethylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCN(C)c1nc(N(C)C)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C8H13N5O3/c1-11(2)6-5(13(15)16)7(14)10-8(9-6)12(3)4/h1-4H3,(H,9,10,14)
InChIKeyHOKNSFFHXLZMTO-UHFFFAOYSA-N
XLogP-0.19
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
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 2,4-bis(dimethylamino)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2,4-bis(dimethylamino)-5-nitro-1H-pyrimidin-6-one (CID 135814989) is 2,4-bis(dimethylamino)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-bis(dimethylamino)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-bis(dimethylamino)-5-nitro-1H-pyrimidin-6-one is CN(C)c1nc(N(C)C)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 2,4-bis(dimethylamino)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is HOKNSFFHXLZMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-11(2)6-5(13(15)16)7(14)10-8(9-6)12(3)4/h1-4H3,(H,9,10,14).
What are the key properties of 2,4-bis(dimethylamino)-5-nitro-1H-pyrimidin-6-one?
2,4-bis(dimethylamino)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 227.22 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(dimethylamino)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135814989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).