2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]-1H-pyrimidin-6-one

C18H19Cl2N3O2 — CID 97117890

IUPAC2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCC[C@H]1CCCN1C(=O)c1cnc(Cc2c(Cl)cccc2Cl)[nH]c1=O
InChIInChI=1S/C18H19Cl2N3O2/c1-2-11-5-4-8-23(11)18(25)13-10-21-16(22-17(13)24)9-12-14(19)6-3-7-15(12)20/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H,21,22,24)/t11-/m0/s1
InChIKeySSAOCQYRGBAPKR-NSHDSACASA-N
MW380.28 g/mol
LogP3.68
Rot. Bonds4

About 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]-1H-pyrimidin-6-one

2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 97117890) has the molecular formula C18H19Cl2N3O2 and a molecular weight of 380.28 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID97117890
Molecular FormulaC18H19Cl2N3O2
Molecular Weight380.28 g/mol
Exact Mass379.09
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCC[C@H]1CCCN1C(=O)c1cnc(Cc2c(Cl)cccc2Cl)[nH]c1=O
InChIInChI=1S/C18H19Cl2N3O2/c1-2-11-5-4-8-23(11)18(25)13-10-21-16(22-17(13)24)9-12-14(19)6-3-7-15(12)20/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H,21,22,24)/t11-/m0/s1
InChIKeySSAOCQYRGBAPKR-NSHDSACASA-N
XLogP3.68
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

N-(2-chlorobenzyl)-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 16010490
N-[2-(4-chlorophenyl)ethyl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 16033056
Imidazo(1,2-a)pyrimidine-6-carboxamide, 1,2,3,5-tetrahydro-N-butyl-2-(2-chlorophenyl)-1-methyl-5-oxo-
CID 3072193
4(1H)-Pyrimidinone, 2-((2,6-dichlorophenyl)methyl)-5-fluoro-
CID 3072549
2-(2,6-Dichlorobenzyl)-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]pyrimidin-4-ol
CID 70727373
2-(2,6-Dichlorobenzyl)-5-[(4-ethylpiperazin-1-yl)carbonyl]pyrimidin-4-ol
CID 70777849
2-(2,6-Dichlorobenzyl)-5-(piperazin-1-ylcarbonyl)pyrimidin-4-ol
CID 72918311
5-[(3-Aminopyrrolidin-1-yl)carbonyl]-2-(2,6-dichlorobenzyl)pyrimidin-4-ol
CID 72929937
2-(2,6-Dichlorobenzyl)-5-[(4-ethoxypiperidin-1-yl)carbonyl]pyrimidin-4-ol
CID 70708244
2-(2,6-Dichlorobenzyl)-5-(piperidin-1-ylcarbonyl)pyrimidin-4-ol
CID 70734474
2-(2,6-Dichlorobenzyl)-5-(morpholin-4-ylcarbonyl)pyrimidin-4-ol
CID 70738096
2-(2,6-Dichlorobenzyl)-5-[(2-methylpiperidin-1-yl)carbonyl]pyrimidin-4-ol
CID 70766055

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]-1H-pyrimidin-6-one (CID 97117890) is 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]-1H-pyrimidin-6-one is CC[C@H]1CCCN1C(=O)c1cnc(Cc2c(Cl)cccc2Cl)[nH]c1=O.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is SSAOCQYRGBAPKR-NSHDSACASA-N. The full InChI is InChI=1S/C18H19Cl2N3O2/c1-2-11-5-4-8-23(11)18(25)13-10-21-16(22-17(13)24)9-12-14(19)6-3-7-15(12)20/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H,21,22,24)/t11-/m0/s1.
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 380.28 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 97117890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).