(2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone

C22H30N4O2 — CID 51593320

IUPAC(2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cnc(C(C)(C)C)nc3)[C@@H](C)C2)c1
InChIInChI=1S/C22H30N4O2/c1-16-14-25(15-17-7-6-8-19(11-17)28-5)9-10-26(16)20(27)18-12-23-21(24-13-18)22(2,3)4/h6-8,11-13,16H,9-10,14-15H2,1-5H3/t16-/m0/s1
InChIKeyWCAXNFNFITWIRD-INIZCTEOSA-N
MW382.51 g/mol
LogP3.13
Rot. Bonds4

About (2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone

(2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone (PubChem CID 51593320) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone
PubChem CID51593320
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name(2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cnc(C(C)(C)C)nc3)[C@@H](C)C2)c1
InChIInChI=1S/C22H30N4O2/c1-16-14-25(15-17-7-6-8-19(11-17)28-5)9-10-26(16)20(27)18-12-23-21(24-13-18)22(2,3)4/h6-8,11-13,16H,9-10,14-15H2,1-5H3/t16-/m0/s1
InChIKeyWCAXNFNFITWIRD-INIZCTEOSA-N
XLogP3.13
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone
CID 16671311
2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 16671123
1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 16671127
[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 16671497
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
(3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 102561633
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
(2R)-4-[(3-methoxyphenyl)methyl]-2-methyl-1-[(1-methylimidazol-2-yl)methyl]piperazine
CID 95292862
1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 17367073

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone (CID 51593320) is (2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone is COc1cccc(CN2CCN(C(=O)c3cnc(C(C)(C)C)nc3)[C@@H](C)C2)c1.
What is the InChIKey of (2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is WCAXNFNFITWIRD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-16-14-25(15-17-7-6-8-19(11-17)28-5)9-10-26(16)20(27)18-12-23-21(24-13-18)22(2,3)4/h6-8,11-13,16H,9-10,14-15H2,1-5H3/t16-/m0/s1.
What are the key properties of (2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone?
(2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 382.51 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 51593320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).