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

C20H26N4O — CID 112876052

IUPAC1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(NC3CCCCCC3)nc(C)n2)cc1
InChIInChI=1S/C20H26N4O/c1-14(25)16-9-11-18(12-10-16)24-20-13-19(21-15(2)22-20)23-17-7-5-3-4-6-8-17/h9-13,17H,3-8H2,1-2H3,(H2,21,22,23,24)
InChIKeyPKEQGMBHZXWDQZ-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.87
Rot. Bonds5

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

1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112876052) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112876052
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(NC3CCCCCC3)nc(C)n2)cc1
InChIInChI=1S/C20H26N4O/c1-14(25)16-9-11-18(12-10-16)24-20-13-19(21-15(2)22-20)23-17-7-5-3-4-6-8-17/h9-13,17H,3-8H2,1-2H3,(H2,21,22,23,24)
InChIKeyPKEQGMBHZXWDQZ-UHFFFAOYSA-N
XLogP4.87
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193209
methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112876057
1-[4-[[6-(cyclopentylamino)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112880079
4-N-cyclohexyl-2-methyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112869053
N-(4-acetylphenyl)-6-(cycloheptylamino)-2-methylpyrimidine-4-carboxamide
CID 109373944
1-[4-[[4-(cyclopentylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112909732
methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112867586
1-[4-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112854815
4-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112869059
1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112878488
1-[4-[[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)urea
CID 50753143
4-N-cyclopentyl-2-methyl-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112868724

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone (CID 112876052) is 1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2cc(NC3CCCCCC3)nc(C)n2)cc1.
What is the InChIKey of 1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is PKEQGMBHZXWDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-14(25)16-9-11-18(12-10-16)24-20-13-19(21-15(2)22-20)23-17-7-5-3-4-6-8-17/h9-13,17H,3-8H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 338.45 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 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]amino]phenyl]ethanone is sourced from PubChem (CID 112876052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).