N-(3-acetylphenyl)-2-(butan-2-ylamino)pyrimidine-5-carboxamide

C17H20N4O2 — CID 109249149

IUPACN-(3-acetylphenyl)-2-(butan-2-ylamino)pyrimidine-5-carboxamide
SMILESCCC(C)Nc1ncc(C(=O)Nc2cccc(C(C)=O)c2)cn1
InChIInChI=1S/C17H20N4O2/c1-4-11(2)20-17-18-9-14(10-19-17)16(23)21-15-7-5-6-13(8-15)12(3)22/h5-11H,4H2,1-3H3,(H,21,23)(H,18,19,20)
InChIKeyLGCYLVCTQWJZPL-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.14
Rot. Bonds6

About N-(3-acetylphenyl)-2-(butan-2-ylamino)pyrimidine-5-carboxamide

N-(3-acetylphenyl)-2-(butan-2-ylamino)pyrimidine-5-carboxamide (PubChem CID 109249149) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-(butan-2-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-(butan-2-ylamino)pyrimidine-5-carboxamide
PubChem CID109249149
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC NameN-(3-acetylphenyl)-2-(butan-2-ylamino)pyrimidine-5-carboxamide
SMILESCCC(C)Nc1ncc(C(=O)Nc2cccc(C(C)=O)c2)cn1
InChIInChI=1S/C17H20N4O2/c1-4-11(2)20-17-18-9-14(10-19-17)16(23)21-15-7-5-6-13(8-15)12(3)22/h5-11H,4H2,1-3H3,(H,21,23)(H,18,19,20)
InChIKeyLGCYLVCTQWJZPL-UHFFFAOYSA-N
XLogP3.14
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(butan-2-ylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109249147
1-N-(3-acetylphenyl)-4-N-butan-2-ylbenzene-1,4-dicarboxamide
CID 109044154
3-N-(3-acetylphenyl)-5-N-butan-2-ylpyridine-3,5-dicarboxamide
CID 109102422
2-(butan-2-ylamino)-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide
CID 109249139
4-N-(3-acetylphenyl)-2-N-butan-2-ylpyridine-2,4-dicarboxamide
CID 109080259
N-(3-acetylphenyl)-2-(dipropylamino)pyrimidine-5-carboxamide
CID 109264701
N-(3-acetylphenyl)-2-(3-chloroanilino)pyrimidine-5-carboxamide
CID 109268784
N-(3-acetylphenyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259587
2-(butan-2-ylamino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109249103
methyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate
CID 109181726
N-(3-acetylphenyl)-6-propan-2-yloxypyridine-3-carboxamide
CID 46460087
1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547542

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-(butan-2-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-2-(butan-2-ylamino)pyrimidine-5-carboxamide (CID 109249149) is N-(3-acetylphenyl)-2-(butan-2-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-(butan-2-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-2-(butan-2-ylamino)pyrimidine-5-carboxamide is CCC(C)Nc1ncc(C(=O)Nc2cccc(C(C)=O)c2)cn1.
What is the InChIKey of N-(3-acetylphenyl)-2-(butan-2-ylamino)pyrimidine-5-carboxamide?
The InChIKey is LGCYLVCTQWJZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-4-11(2)20-17-18-9-14(10-19-17)16(23)21-15-7-5-6-13(8-15)12(3)22/h5-11H,4H2,1-3H3,(H,21,23)(H,18,19,20).
What are the key properties of N-(3-acetylphenyl)-2-(butan-2-ylamino)pyrimidine-5-carboxamide?
N-(3-acetylphenyl)-2-(butan-2-ylamino)pyrimidine-5-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-(butan-2-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109249149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).