4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol

C21H28ClN5O — CID 66968405

IUPAC4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol
SMILESCc1cc(C)nc(N2CC(O)C(N3CCN(Cc4ccc(Cl)cc4)CC3)C2)n1
InChIInChI=1S/C21H28ClN5O/c1-15-11-16(2)24-21(23-15)27-13-19(20(28)14-27)26-9-7-25(8-10-26)12-17-3-5-18(22)6-4-17/h3-6,11,19-20,28H,7-10,12-14H2,1-2H3
InChIKeyAMVAEPXWLLSQQB-UHFFFAOYSA-N
MW401.94 g/mol
LogP2.11
Rot. Bonds4

About 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol (PubChem CID 66968405) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol
PubChem CID66968405
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol
SMILESCc1cc(C)nc(N2CC(O)C(N3CCN(Cc4ccc(Cl)cc4)CC3)C2)n1
InChIInChI=1S/C21H28ClN5O/c1-15-11-16(2)24-21(23-15)27-13-19(20(28)14-27)26-9-7-25(8-10-26)12-17-3-5-18(22)6-4-17/h3-6,11,19-20,28H,7-10,12-14H2,1-2H3
InChIKeyAMVAEPXWLLSQQB-UHFFFAOYSA-N
XLogP2.11
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyrimidin-2-ylpyrrolidin-3-ol
CID 66968326
(3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol
CID 58451027
(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol
CID 58451135
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol
CID 66968484
(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol
CID 58451033
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol
CID 66968562
1-(1H-benzimidazol-2-yl)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol
CID 66968497
2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 58683584
(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451078
(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58683592
methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
CID 58451142
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol
CID 66968560

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol?
The IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol (CID 66968405) is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol is Cc1cc(C)nc(N2CC(O)C(N3CCN(Cc4ccc(Cl)cc4)CC3)C2)n1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol?
The InChIKey is AMVAEPXWLLSQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c1-15-11-16(2)24-21(23-15)27-13-19(20(28)14-27)26-9-7-25(8-10-26)12-17-3-5-18(22)6-4-17/h3-6,11,19-20,28H,7-10,12-14H2,1-2H3.
What are the key properties of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol?
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol has a molecular weight of 401.94 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol is sourced from PubChem (CID 66968405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).