1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone

C21H27N5O3 — CID 109367837

IUPAC1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(CCNc2cc(C(=O)N3CCN(C(C)=O)CC3)nc(C)n2)c1
InChIInChI=1S/C21H27N5O3/c1-15-23-19(21(28)26-11-9-25(10-12-26)16(2)27)14-20(24-15)22-8-7-17-5-4-6-18(13-17)29-3/h4-6,13-14H,7-12H2,1-3H3,(H,22,23,24)
InChIKeyIBUCGEHDFBPGIT-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.75
Rot. Bonds6

About 1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 109367837) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID109367837
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(CCNc2cc(C(=O)N3CCN(C(C)=O)CC3)nc(C)n2)c1
InChIInChI=1S/C21H27N5O3/c1-15-23-19(21(28)26-11-9-25(10-12-26)16(2)27)14-20(24-15)22-8-7-17-5-4-6-18(13-17)29-3/h4-6,13-14H,7-12H2,1-3H3,(H,22,23,24)
InChIKeyIBUCGEHDFBPGIT-UHFFFAOYSA-N
XLogP1.75
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109367835
6-[2-(3-methoxyphenyl)ethylamino]-2-methyl-N-propylpyrimidine-4-carboxamide
CID 109360220
N-benzyl-6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109368382
[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367043
[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363675
azepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone
CID 109331013
(4-ethylpiperazin-1-yl)-[6-[2-(3-methoxyphenyl)ethylamino]pyridazin-3-yl]methanone
CID 109116645
6-[2-(3-methoxyphenyl)ethylamino]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109371330
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109361970
4-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 107855538
6-[2-(3-methoxyphenyl)ethylamino]-2-methyl-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109370842
[5-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181814

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone (CID 109367837) is 1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone is COc1cccc(CCNc2cc(C(=O)N3CCN(C(C)=O)CC3)nc(C)n2)c1.
What is the InChIKey of 1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is IBUCGEHDFBPGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-15-23-19(21(28)26-11-9-25(10-12-26)16(2)27)14-20(24-15)22-8-7-17-5-4-6-18(13-17)29-3/h4-6,13-14H,7-12H2,1-3H3,(H,22,23,24).
What are the key properties of 1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 397.48 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 109367837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).