2,4-diamino-5-nitro-1H-pyrimidin-6-one

C4H5N5O3 — CID 135461662

IUPAC2,4-diamino-5-nitro-1H-pyrimidin-6-one
SMILESNc1nc(N)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C4H5N5O3/c5-2-1(9(11)12)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)
InChIKeyXNFGVBWYGFPSDN-UHFFFAOYSA-N
MW171.12 g/mol
LogP-1.16
Rot. Bonds1

About 2,4-diamino-5-nitro-1H-pyrimidin-6-one

2,4-diamino-5-nitro-1H-pyrimidin-6-one (PubChem CID 135461662) has the molecular formula C4H5N5O3 and a molecular weight of 171.12 g/mol. Its IUPAC name is 2,4-diamino-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-nitro-1H-pyrimidin-6-one
PubChem CID135461662
Molecular FormulaC4H5N5O3
Molecular Weight171.12 g/mol
Exact Mass171.04
IUPAC Name2,4-diamino-5-nitro-1H-pyrimidin-6-one
SMILESNc1nc(N)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C4H5N5O3/c5-2-1(9(11)12)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)
InChIKeyXNFGVBWYGFPSDN-UHFFFAOYSA-N
XLogP-1.16
TPSA140.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 5-1.16
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 2,4-diamino-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-nitro-1H-pyrimidin-6-one (CID 135461662) is 2,4-diamino-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-nitro-1H-pyrimidin-6-one is Nc1nc(N)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 2,4-diamino-5-nitro-1H-pyrimidin-6-one?
The InChIKey is XNFGVBWYGFPSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N5O3/c5-2-1(9(11)12)3(10)8-4(6)7-2/h(H5,5,6,7,8,10).
What are the key properties of 2,4-diamino-5-nitro-1H-pyrimidin-6-one?
2,4-diamino-5-nitro-1H-pyrimidin-6-one has a molecular weight of 171.12 g/mol, XLogP of -1.16, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135461662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).