2-amino-5-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one

C10H7ClN4O3 — CID 4615294

IUPAC2-amino-5-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one
SMILESNc1ncc(-c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)[nH]1
InChIInChI=1S/C10H7ClN4O3/c11-7-2-1-5(3-8(7)15(17)18)6-4-13-10(12)14-9(6)16/h1-4H,(H3,12,13,14,16)
InChIKeyRDWFRHVFFDORJT-UHFFFAOYSA-N
MW266.64 g/mol
LogP1.58
Rot. Bonds2

About 2-amino-5-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one

2-amino-5-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one (PubChem CID 4615294) has the molecular formula C10H7ClN4O3 and a molecular weight of 266.64 g/mol. Its IUPAC name is 2-amino-5-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one
PubChem CID4615294
Molecular FormulaC10H7ClN4O3
Molecular Weight266.64 g/mol
Exact Mass266.02
IUPAC Name2-amino-5-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one
SMILESNc1ncc(-c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)[nH]1
InChIInChI=1S/C10H7ClN4O3/c11-7-2-1-5(3-8(7)15(17)18)6-4-13-10(12)14-9(6)16/h1-4H,(H3,12,13,14,16)
InChIKeyRDWFRHVFFDORJT-UHFFFAOYSA-N
XLogP1.58
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.64
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-5-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one (CID 4615294) is 2-amino-5-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one is Nc1ncc(-c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)[nH]1.
What is the InChIKey of 2-amino-5-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one?
The InChIKey is RDWFRHVFFDORJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O3/c11-7-2-1-5(3-8(7)15(17)18)6-4-13-10(12)14-9(6)16/h1-4H,(H3,12,13,14,16).
What are the key properties of 2-amino-5-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one?
2-amino-5-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one has a molecular weight of 266.64 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 4615294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).