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

C12H13N5O3 — CID 135495082

IUPAC2,4-diamino-5-(2-nitro-1-phenylethyl)-1H-pyrimidin-6-one
SMILESNc1nc(N)c(C(C[N+](=O)[O-])c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H13N5O3/c13-10-9(11(18)16-12(14)15-10)8(6-17(19)20)7-4-2-1-3-5-7/h1-5,8H,6H2,(H5,13,14,15,16,18)
InChIKeyQXGJCLMHMQOSHB-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.34
Rot. Bonds4

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

2,4-diamino-5-(2-nitro-1-phenylethyl)-1H-pyrimidin-6-one (PubChem CID 135495082) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2,4-diamino-5-(2-nitro-1-phenylethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-(2-nitro-1-phenylethyl)-1H-pyrimidin-6-one
PubChem CID135495082
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name2,4-diamino-5-(2-nitro-1-phenylethyl)-1H-pyrimidin-6-one
SMILESNc1nc(N)c(C(C[N+](=O)[O-])c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H13N5O3/c13-10-9(11(18)16-12(14)15-10)8(6-17(19)20)7-4-2-1-3-5-7/h1-5,8H,6H2,(H5,13,14,15,16,18)
InChIKeyQXGJCLMHMQOSHB-UHFFFAOYSA-N
XLogP0.34
TPSA140.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.34
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-(2-nitro-1-phenylethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-(2-nitro-1-phenylethyl)-1H-pyrimidin-6-one (CID 135495082) is 2,4-diamino-5-(2-nitro-1-phenylethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-(2-nitro-1-phenylethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-(2-nitro-1-phenylethyl)-1H-pyrimidin-6-one is Nc1nc(N)c(C(C[N+](=O)[O-])c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2,4-diamino-5-(2-nitro-1-phenylethyl)-1H-pyrimidin-6-one?
The InChIKey is QXGJCLMHMQOSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c13-10-9(11(18)16-12(14)15-10)8(6-17(19)20)7-4-2-1-3-5-7/h1-5,8H,6H2,(H5,13,14,15,16,18).
What are the key properties of 2,4-diamino-5-(2-nitro-1-phenylethyl)-1H-pyrimidin-6-one?
2,4-diamino-5-(2-nitro-1-phenylethyl)-1H-pyrimidin-6-one has a molecular weight of 275.27 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-(2-nitro-1-phenylethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135495082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).