[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone

C23H31N5O — CID 109310408

IUPAC[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1cccc(N2CCN(c3nccc(C(=O)N4CCCC(C)C4)n3)CC2)c1C
InChIInChI=1S/C23H31N5O/c1-17-6-5-11-28(16-17)22(29)20-9-10-24-23(25-20)27-14-12-26(13-15-27)21-8-4-7-18(2)19(21)3/h4,7-10,17H,5-6,11-16H2,1-3H3
InChIKeySJJMAQYXSIDSTM-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.29
Rot. Bonds3

About [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone

[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 109310408) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID109310408
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1cccc(N2CCN(c3nccc(C(=O)N4CCCC(C)C4)n3)CC2)c1C
InChIInChI=1S/C23H31N5O/c1-17-6-5-11-28(16-17)22(29)20-9-10-24-23(25-20)27-14-12-26(13-15-27)21-8-4-7-18(2)19(21)3/h4,7-10,17H,5-6,11-16H2,1-3H3
InChIKeySJJMAQYXSIDSTM-UHFFFAOYSA-N
XLogP3.29
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109310659
[2-(cyclopentylamino)pyrimidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 109297901
N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 109297333
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(dipropylamino)pyrimidin-4-yl]methanone
CID 109310419
(4-methylpiperazin-1-yl)-[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109302257
[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109205121
ethyl 4-[2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109310285
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108531669
[6-(3-methylpiperidine-1-carbonyl)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109095169
(2,3-dimethylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78783803
[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312794
[6-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109332039

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone (CID 109310408) is [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone is Cc1cccc(N2CCN(c3nccc(C(=O)N4CCCC(C)C4)n3)CC2)c1C.
What is the InChIKey of [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is SJJMAQYXSIDSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-17-6-5-11-28(16-17)22(29)20-9-10-24-23(25-20)27-14-12-26(13-15-27)21-8-4-7-18(2)19(21)3/h4,7-10,17H,5-6,11-16H2,1-3H3.
What are the key properties of [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 393.54 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 109310408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).