2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C19H24ClN5O2 — CID 9137227

IUPAC2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(Cl)cc1CN(C)CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H24ClN5O2/c1-23(13-15-12-16(20)4-5-17(15)27-2)14-18(26)24-8-10-25(11-9-24)19-21-6-3-7-22-19/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeyPTDGGWQTPVJPDR-UHFFFAOYSA-N
MW389.89 g/mol
LogP1.92
Rot. Bonds6

About 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 9137227) has the molecular formula C19H24ClN5O2 and a molecular weight of 389.89 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID9137227
Molecular FormulaC19H24ClN5O2
Molecular Weight389.89 g/mol
Exact Mass389.16
IUPAC Name2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(Cl)cc1CN(C)CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H24ClN5O2/c1-23(13-15-12-16(20)4-5-17(15)27-2)14-18(26)24-8-10-25(11-9-24)19-21-6-3-7-22-19/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeyPTDGGWQTPVJPDR-UHFFFAOYSA-N
XLogP1.92
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8682026
2-(5-chloro-2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110767256
2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17441254
N-(4-chlorophenyl)-2-[methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]acetamide
CID 8816059
2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9297873
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 26598791
2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 56812391
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-methoxy-5-methylphenyl)acetate
CID 8543377
N-[(5-chloro-2-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidin-4-amine
CID 56814864
3-[(2-fluorophenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 55568353
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9136491

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 9137227) is 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is COc1ccc(Cl)cc1CN(C)CC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is PTDGGWQTPVJPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2/c1-23(13-15-12-16(20)4-5-17(15)27-2)14-18(26)24-8-10-25(11-9-24)19-21-6-3-7-22-19/h3-7,12H,8-11,13-14H2,1-2H3.
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 389.89 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 9137227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).