[2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone

C29H36N6O — CID 134513916

IUPAC[2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1ccnc(N2CCN(C(=O)c3cc(CN4CCN(c5ccccc5C)CC4)ccc3C)CC2)n1
InChIInChI=1S/C29H36N6O/c1-22-8-9-25(21-32-12-14-33(15-13-32)27-7-5-4-6-23(27)2)20-26(22)28(36)34-16-18-35(19-17-34)29-30-11-10-24(3)31-29/h4-11,20H,12-19,21H2,1-3H3
InChIKeyFQTWAMYQSMRTPJ-UHFFFAOYSA-N
MW484.65 g/mol
LogP3.69
Rot. Bonds5

About [2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone

[2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 134513916) has the molecular formula C29H36N6O and a molecular weight of 484.65 g/mol. Its IUPAC name is [2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone
PubChem CID134513916
Molecular FormulaC29H36N6O
Molecular Weight484.65 g/mol
Exact Mass484.30
IUPAC Name[2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1ccnc(N2CCN(C(=O)c3cc(CN4CCN(c5ccccc5C)CC4)ccc3C)CC2)n1
InChIInChI=1S/C29H36N6O/c1-22-8-9-25(21-32-12-14-33(15-13-32)27-7-5-4-6-23(27)2)20-26(22)28(36)34-16-18-35(19-17-34)29-30-11-10-24(3)31-29/h4-11,20H,12-19,21H2,1-3H3
InChIKeyFQTWAMYQSMRTPJ-UHFFFAOYSA-N
XLogP3.69
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)piperazin-1-yl]-[2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]methanone
CID 134513983
2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 134513682
[5-[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 134501439
2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine
CID 154580839
(2-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 896524
(2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2110630
[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302552
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120
[5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 134514041
[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 134514020
[4-(2-methylphenyl)piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 18147919
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone (CID 134513916) is [2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone is Cc1ccnc(N2CCN(C(=O)c3cc(CN4CCN(c5ccccc5C)CC4)ccc3C)CC2)n1.
What is the InChIKey of [2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone?
The InChIKey is FQTWAMYQSMRTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O/c1-22-8-9-25(21-32-12-14-33(15-13-32)27-7-5-4-6-23(27)2)20-26(22)28(36)34-16-18-35(19-17-34)29-30-11-10-24(3)31-29/h4-11,20H,12-19,21H2,1-3H3.
What are the key properties of [2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone?
[2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone has a molecular weight of 484.65 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 134513916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).