1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone

C17H22N4O2 — CID 112869764

IUPAC1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCOCCCNc1cc(Nc2ccc(C(C)=O)cc2)nc(C)n1
InChIInChI=1S/C17H22N4O2/c1-12(22)14-5-7-15(8-6-14)21-17-11-16(19-13(2)20-17)18-9-4-10-23-3/h5-8,11H,4,9-10H2,1-3H3,(H2,18,19,20,21)
InChIKeyFNXYKJNAQFOQRE-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.18
Rot. Bonds8

About 1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112869764) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112869764
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCOCCCNc1cc(Nc2ccc(C(C)=O)cc2)nc(C)n1
InChIInChI=1S/C17H22N4O2/c1-12(22)14-5-7-15(8-6-14)21-17-11-16(19-13(2)20-17)18-9-4-10-23-3/h5-8,11H,4,9-10H2,1-3H3,(H2,18,19,20,21)
InChIKeyFNXYKJNAQFOQRE-UHFFFAOYSA-N
XLogP3.18
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193213
1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112876296
4-N-(3,5-dimethylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine
CID 112869720
6-N-(3-methoxypropyl)-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112869774
1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112878488
4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
CID 112869563
6-N-(2-methoxyethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112869526
1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112878137
N-(4-acetylphenyl)-2-(3-methoxypropylamino)pyridine-4-carboxamide
CID 109167267
N-(4-bromophenyl)-6-(3-methoxypropylamino)-2-methylpyrimidine-4-carboxamide
CID 109365095
N-(4-acetylphenyl)-6-(4-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112850552
N-(2-methoxyethyl)-6-(3-methoxypropylamino)-2-methylpyrimidine-4-carboxamide
CID 109364804

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone (CID 112869764) is 1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone is COCCCNc1cc(Nc2ccc(C(C)=O)cc2)nc(C)n1.
What is the InChIKey of 1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is FNXYKJNAQFOQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12(22)14-5-7-15(8-6-14)21-17-11-16(19-13(2)20-17)18-9-4-10-23-3/h5-8,11H,4,9-10H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 314.39 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112869764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).