1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone

C18H24N4O — CID 112876296

IUPAC1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCCCCNc1cc(Nc2ccc(C(C)=O)cc2)nc(C)n1
InChIInChI=1S/C18H24N4O/c1-4-5-6-11-19-17-12-18(21-14(3)20-17)22-16-9-7-15(8-10-16)13(2)23/h7-10,12H,4-6,11H2,1-3H3,(H2,19,20,21,22)
InChIKeyOINNHZDLBLRRDZ-UHFFFAOYSA-N
MW312.42 g/mol
LogP4.33
Rot. Bonds8

About 1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112876296) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112876296
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCCCCNc1cc(Nc2ccc(C(C)=O)cc2)nc(C)n1
InChIInChI=1S/C18H24N4O/c1-4-5-6-11-19-17-12-18(21-14(3)20-17)22-16-9-7-15(8-10-16)13(2)23/h7-10,12H,4-6,11H2,1-3H3,(H2,19,20,21,22)
InChIKeyOINNHZDLBLRRDZ-UHFFFAOYSA-N
XLogP4.33
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112869764
2-methyl-6-N-pentyl-4-N-phenylpyrimidine-4,6-diamine
CID 112876247
6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112867942
1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112878488
6-N-butyl-4-N-(4-chlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112867947
4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193213
1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112878137
6-N-butyl-4-N-(3,4-dichlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112868007
6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112867983
1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112940209
1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112876052
6-hydrazinyl-2-methyl-N-pentylpyrimidin-4-amine
CID 80932312

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 112876296) is 1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone is CCCCCNc1cc(Nc2ccc(C(C)=O)cc2)nc(C)n1.
What is the InChIKey of 1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is OINNHZDLBLRRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-4-5-6-11-19-17-12-18(21-14(3)20-17)22-16-9-7-15(8-10-16)13(2)23/h7-10,12H,4-6,11H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 312.42 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112876296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).