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

C18H29N5O — CID 112871211

IUPAC1-[4-[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(NC3CCCCCC3)nc(C)n2)CC1
InChIInChI=1S/C18H29N5O/c1-14-19-17(21-16-7-5-3-4-6-8-16)13-18(20-14)23-11-9-22(10-12-23)15(2)24/h13,16H,3-12H2,1-2H3,(H,19,20,21)
InChIKeyMVCDWVWQCAMRSZ-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.59
Rot. Bonds3

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

1-[4-[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 112871211) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[4-[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID112871211
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name1-[4-[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(NC3CCCCCC3)nc(C)n2)CC1
InChIInChI=1S/C18H29N5O/c1-14-19-17(21-16-7-5-3-4-6-8-16)13-18(20-14)23-11-9-22(10-12-23)15(2)24/h13,16H,3-12H2,1-2H3,(H,19,20,21)
InChIKeyMVCDWVWQCAMRSZ-UHFFFAOYSA-N
XLogP2.59
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868596
N-cyclopentyl-2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112868660
N-cyclohexyl-2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112869024
N-cyclopentyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpyrimidin-4-amine
CID 112868654
N-[4-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112871276
1-[4-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112871168
1-[4-[2-methyl-6-(propylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 80767201
N-cyclohexyl-4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carboxamide
CID 108782198
1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 109367746
1-[4-[3-(cyclohexylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112942384
1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112871239
3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193379

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (CID 112871211) is 1-[4-[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(NC3CCCCCC3)nc(C)n2)CC1.
What is the InChIKey of 1-[4-[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is MVCDWVWQCAMRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-14-19-17(21-16-7-5-3-4-6-8-16)13-18(20-14)23-11-9-22(10-12-23)15(2)24/h13,16H,3-12H2,1-2H3,(H,19,20,21).
What are the key properties of 1-[4-[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 331.46 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112871211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).