1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

C18H27N5O2 — CID 109367746

IUPAC1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C(=O)N3CCCCCC3)nc(C)n2)CC1
InChIInChI=1S/C18H27N5O2/c1-14-19-16(18(25)23-7-5-3-4-6-8-23)13-17(20-14)22-11-9-21(10-12-22)15(2)24/h13H,3-12H2,1-2H3
InChIKeyGPMBWDTXKSUACB-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.47
Rot. Bonds2

About 1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 109367746) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID109367746
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C(=O)N3CCCCCC3)nc(C)n2)CC1
InChIInChI=1S/C18H27N5O2/c1-14-19-16(18(25)23-7-5-3-4-6-8-23)13-17(20-14)22-11-9-21(10-12-22)15(2)24/h13H,3-12H2,1-2H3
InChIKeyGPMBWDTXKSUACB-UHFFFAOYSA-N
XLogP1.47
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363677
ethyl 4-[2-methyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109363656
1-[4-[2-methyl-6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 109364260
[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 75538862
[2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363662
[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 75538812
[6-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363660
[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 97458115
(4-methylpiperidin-1-yl)-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109362694
[6-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109362934
1-[4-[6-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 109341019
[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109364088

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (CID 109367746) is 1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(C(=O)N3CCCCCC3)nc(C)n2)CC1.
What is the InChIKey of 1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is GPMBWDTXKSUACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-14-19-16(18(25)23-7-5-3-4-6-8-23)13-17(20-14)22-11-9-21(10-12-22)15(2)24/h13H,3-12H2,1-2H3.
What are the key properties of 1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 345.45 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 109367746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).