N-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide

C17H23N5O — CID 112900295

IUPACN-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ccnc(NCCC(C)C)n2)c1
InChIInChI=1S/C17H23N5O/c1-12(2)7-9-18-17-19-10-8-16(22-17)21-15-6-4-5-14(11-15)20-13(3)23/h4-6,8,10-12H,7,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)
InChIKeySYQJSGZJMNWALO-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.64
Rot. Bonds7

About N-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide

N-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 112900295) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is N-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID112900295
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC NameN-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ccnc(NCCC(C)C)n2)c1
InChIInChI=1S/C17H23N5O/c1-12(2)7-9-18-17-19-10-8-16(22-17)21-15-6-4-5-14(11-15)20-13(3)23/h4-6,8,10-12H,7,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)
InChIKeySYQJSGZJMNWALO-UHFFFAOYSA-N
XLogP3.64
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193723
N-[3-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112903173
4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193825
methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate
CID 112900299
4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112900149
N-[3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112893767
N-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 58098837
N-(3-acetamidophenyl)-5-(3-methylbutylamino)pyrazine-2-carboxamide
CID 109287947
2-(3-acetamidoanilino)-N-(3-methylbutyl)pyrimidine-5-carboxamide
CID 109263460
N-[3-[[4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112891467
N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112903681
N-(3-acetamidophenyl)-2-methyl-6-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 112846543

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide (CID 112900295) is N-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2ccnc(NCCC(C)C)n2)c1.
What is the InChIKey of N-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is SYQJSGZJMNWALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-12(2)7-9-18-17-19-10-8-16(22-17)21-15-6-4-5-14(11-15)20-13(3)23/h4-6,8,10-12H,7,9H2,1-3H3,(H,20,23)(H2,18,19,21,22).
What are the key properties of N-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
N-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 313.41 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112900295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).