3-[(2-chloro-4-pyrimidin-5-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one;hydrochloride

C21H25Cl2N3O — CID 11704163

IUPAC3-[(2-chloro-4-pyrimidin-5-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one;hydrochloride
SMILESCl.O=C1C(Cc2ccc(-c3cncnc3)cc2Cl)CCN1C1CCCCC1
InChIInChI=1S/C21H24ClN3O.ClH/c22-20-11-15(18-12-23-14-24-13-18)6-7-16(20)10-17-8-9-25(21(17)26)19-4-2-1-3-5-19;/h6-7,11-14,17,19H,1-5,8-10H2;1H
InChIKeyBRWGMGUXPNVNNJ-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.94
Rot. Bonds4

About 3-[(2-chloro-4-pyrimidin-5-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one;hydrochloride

3-[(2-chloro-4-pyrimidin-5-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one;hydrochloride (PubChem CID 11704163) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is 3-[(2-chloro-4-pyrimidin-5-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[(2-chloro-4-pyrimidin-5-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one;hydrochloride
PubChem CID11704163
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC Name3-[(2-chloro-4-pyrimidin-5-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one;hydrochloride
SMILESCl.O=C1C(Cc2ccc(-c3cncnc3)cc2Cl)CCN1C1CCCCC1
InChIInChI=1S/C21H24ClN3O.ClH/c22-20-11-15(18-12-23-14-24-13-18)6-7-16(20)10-17-8-9-25(21(17)26)19-4-2-1-3-5-19;/h6-7,11-14,17,19H,1-5,8-10H2;1H
InChIKeyBRWGMGUXPNVNNJ-UHFFFAOYSA-N
XLogP4.94
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 59299346
3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
CID 59299374
tert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate
CID 59299462
1-cyclohexyl-3-[[2,6-dichloro-4-(4-methylphenyl)phenyl]methyl]pyrrolidin-2-one
CID 143568177
3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
CID 59299338
3-[(2-chloro-6-pyridin-3-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 11530775
N-benzyl-3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]benzamide
CID 163623846
3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one
CID 143225141
3-[(3-chlorophenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 11637879
3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid
CID 11955702
(3S)-3-benzyl-1-cyclohexylpyrrolidin-2-one
CID 129365070
1-cyclohexyl-3-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 11695680

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-pyrimidin-5-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one;hydrochloride?
The IUPAC name of 3-[(2-chloro-4-pyrimidin-5-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one;hydrochloride (CID 11704163) is 3-[(2-chloro-4-pyrimidin-5-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 3-[(2-chloro-4-pyrimidin-5-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one;hydrochloride?
The canonical SMILES for 3-[(2-chloro-4-pyrimidin-5-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one;hydrochloride is Cl.O=C1C(Cc2ccc(-c3cncnc3)cc2Cl)CCN1C1CCCCC1.
What is the InChIKey of 3-[(2-chloro-4-pyrimidin-5-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one;hydrochloride?
The InChIKey is BRWGMGUXPNVNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O.ClH/c22-20-11-15(18-12-23-14-24-13-18)6-7-16(20)10-17-8-9-25(21(17)26)19-4-2-1-3-5-19;/h6-7,11-14,17,19H,1-5,8-10H2;1H.
What are the key properties of 3-[(2-chloro-4-pyrimidin-5-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one;hydrochloride?
3-[(2-chloro-4-pyrimidin-5-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one;hydrochloride has a molecular weight of 406.36 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-pyrimidin-5-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 11704163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).