[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

C32H34ClN5O2S — CID 42754473

IUPAC[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2ccc(CSc3nc(Cl)cc(N(C)Cc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C32H34ClN5O2S/c1-3-40-28-12-8-7-11-27(28)37-17-19-38(20-18-37)31(39)26-15-13-25(14-16-26)23-41-32-34-29(33)21-30(35-32)36(2)22-24-9-5-4-6-10-24/h4-16,21H,3,17-20,22-23H2,1-2H3
InChIKeyBZBNMEZQDAEQND-UHFFFAOYSA-N
MW588.18 g/mol
LogP6.42
Rot. Bonds10

About [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 42754473) has the molecular formula C32H34ClN5O2S and a molecular weight of 588.18 g/mol. Its IUPAC name is [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
PubChem CID42754473
Molecular FormulaC32H34ClN5O2S
Molecular Weight588.18 g/mol
Exact Mass587.21
IUPAC Name[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2ccc(CSc3nc(Cl)cc(N(C)Cc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C32H34ClN5O2S/c1-3-40-28-12-8-7-11-27(28)37-17-19-38(20-18-37)31(39)26-15-13-25(14-16-26)23-41-32-34-29(33)21-30(35-32)36(2)22-24-9-5-4-6-10-24/h4-16,21H,3,17-20,22-23H2,1-2H3
InChIKeyBZBNMEZQDAEQND-UHFFFAOYSA-N
XLogP6.42
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.18
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-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

[4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4258626
[3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42660424
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4297638
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
CID 42660493
2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3515934
[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 42754477
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3571268
2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 42764719
[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
CID 5097944
1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone
CID 42754050
[4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3979353
[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9415493

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (CID 42754473) is [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is CCOc1ccccc1N1CCN(C(=O)c2ccc(CSc3nc(Cl)cc(N(C)Cc4ccccc4)n3)cc2)CC1.
What is the InChIKey of [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is BZBNMEZQDAEQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O2S/c1-3-40-28-12-8-7-11-27(28)37-17-19-38(20-18-37)31(39)26-15-13-25(14-16-26)23-41-32-34-29(33)21-30(35-32)36(2)22-24-9-5-4-6-10-24/h4-16,21H,3,17-20,22-23H2,1-2H3.
What are the key properties of [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 588.18 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42754473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).