6-chloro-2-ethyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one

C13H12ClN3O3 — CID 114584345

IUPAC6-chloro-2-ethyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12ClN3O3/c1-2-12-15-11(14)7-13(18)16(12)8-9-3-5-10(6-4-9)17(19)20/h3-7H,2,8H2,1H3
InChIKeyOTPICUILBGAOLM-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.42
Rot. Bonds4

About 6-chloro-2-ethyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one

6-chloro-2-ethyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one (PubChem CID 114584345) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 6-chloro-2-ethyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-ethyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one
PubChem CID114584345
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name6-chloro-2-ethyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12ClN3O3/c1-2-12-15-11(14)7-13(18)16(12)8-9-3-5-10(6-4-9)17(19)20/h3-7H,2,8H2,1H3
InChIKeyOTPICUILBGAOLM-UHFFFAOYSA-N
XLogP2.42
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.42
H-Bond Donors ≤ 50
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 6-chloro-2-ethyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-ethyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one (CID 114584345) is 6-chloro-2-ethyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-ethyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-ethyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one is CCc1nc(Cl)cc(=O)n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-chloro-2-ethyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one?
The InChIKey is OTPICUILBGAOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-2-12-15-11(14)7-13(18)16(12)8-9-3-5-10(6-4-9)17(19)20/h3-7H,2,8H2,1H3.
What are the key properties of 6-chloro-2-ethyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one?
6-chloro-2-ethyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one has a molecular weight of 293.71 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114584345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).