N-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide

C20H26ClN5O — CID 109326060

IUPACN-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
SMILESCCN1CCN(c2nc(C)cc(C(=O)NCCc3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C20H26ClN5O/c1-3-25-9-11-26(12-10-25)20-23-15(2)13-18(24-20)19(27)22-8-7-16-5-4-6-17(21)14-16/h4-6,13-14H,3,7-12H2,1-2H3,(H,22,27)
InChIKeyULMDXXNTFYQIGH-UHFFFAOYSA-N
MW387.92 g/mol
LogP2.55
Rot. Bonds6

About N-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide

N-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109326060) has the molecular formula C20H26ClN5O and a molecular weight of 387.92 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
PubChem CID109326060
Molecular FormulaC20H26ClN5O
Molecular Weight387.92 g/mol
Exact Mass387.18
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
SMILESCCN1CCN(c2nc(C)cc(C(=O)NCCc3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C20H26ClN5O/c1-3-25-9-11-26(12-10-25)20-23-15(2)13-18(24-20)19(27)22-8-7-16-5-4-6-17(21)14-16/h4-6,13-14H,3,7-12H2,1-2H3,(H,22,27)
InChIKeyULMDXXNTFYQIGH-UHFFFAOYSA-N
XLogP2.55
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109321614
N-[2-(4-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326041
N-[2-(3-chlorophenyl)ethyl]-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322327
2-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109334319
2-(4-ethylpiperazin-1-yl)-6-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109326029
N-(2,6-dichlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326134
N-[2-(4-chlorophenyl)ethyl]-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322300
2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109328240
1-[4-[4-[2-(3-chlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915022
6-(4-ethylpiperazin-1-yl)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109367187
2-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109326101
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326024

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide (CID 109326060) is N-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide is CCN1CCN(c2nc(C)cc(C(=O)NCCc3cccc(Cl)c3)n2)CC1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is ULMDXXNTFYQIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O/c1-3-25-9-11-26(12-10-25)20-23-15(2)13-18(24-20)19(27)22-8-7-16-5-4-6-17(21)14-16/h4-6,13-14H,3,7-12H2,1-2H3,(H,22,27).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide?
N-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 387.92 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109326060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).