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

C14H14ClN3O3 — CID 114584324

IUPAC6-chloro-2-ethyl-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O3/c1-2-13-16-12(15)9-14(19)17(13)8-7-10-5-3-4-6-11(10)18(20)21/h3-6,9H,2,7-8H2,1H3
InChIKeyNBSPTBSCDQOVLW-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.61
Rot. Bonds5

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

6-chloro-2-ethyl-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one (PubChem CID 114584324) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 6-chloro-2-ethyl-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-ethyl-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one
PubChem CID114584324
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name6-chloro-2-ethyl-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O3/c1-2-13-16-12(15)9-14(19)17(13)8-7-10-5-3-4-6-11(10)18(20)21/h3-6,9H,2,7-8H2,1H3
InChIKeyNBSPTBSCDQOVLW-UHFFFAOYSA-N
XLogP2.61
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.61
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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Related Compounds

6-chloro-2-ethyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one
CID 114584345
3-but-3-enyl-6-chloro-2-ethylpyrimidin-4-one
CID 114584259
6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one
CID 114584255
3,5-diethyl-1-[2-(2-nitrophenyl)ethyl]pyrazole
CID 82700258
6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one
CID 114584359
3-chloro-1-[2-(2-nitrophenyl)ethyl]pyrazin-2-one
CID 114561625
5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one
CID 114583513
1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride
CID 160906769
6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one
CID 114582430
3-[(5-bromofuran-2-yl)methyl]-6-chloro-2-ethylpyrimidin-4-one
CID 114584243
5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 106194623
1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 114696008

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-ethyl-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one (CID 114584324) is 6-chloro-2-ethyl-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-ethyl-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-ethyl-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one is CCc1nc(Cl)cc(=O)n1CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-2-ethyl-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one?
The InChIKey is NBSPTBSCDQOVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-2-13-16-12(15)9-14(19)17(13)8-7-10-5-3-4-6-11(10)18(20)21/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 6-chloro-2-ethyl-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one?
6-chloro-2-ethyl-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one has a molecular weight of 307.74 g/mol, XLogP of 2.61, 5 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-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114584324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).