(2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide

C17H22N4O — CID 119707140

IUPAC(2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide
SMILESCc1nccc(-c2cccc(NC(=O)[C@@H](N)C(C)(C)C)c2)n1
InChIInChI=1S/C17H22N4O/c1-11-19-9-8-14(20-11)12-6-5-7-13(10-12)21-16(22)15(18)17(2,3)4/h5-10,15H,18H2,1-4H3,(H,21,22)/t15-/m1/s1
InChIKeyLTOLHGISVRBDHL-OAHLLOKOSA-N
MW298.39 g/mol
LogP2.76
Rot. Bonds3

About (2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide

(2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide (PubChem CID 119707140) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide
PubChem CID119707140
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide
SMILESCc1nccc(-c2cccc(NC(=O)[C@@H](N)C(C)(C)C)c2)n1
InChIInChI=1S/C17H22N4O/c1-11-19-9-8-14(20-11)12-6-5-7-13(10-12)21-16(22)15(18)17(2,3)4/h5-10,15H,18H2,1-4H3,(H,21,22)/t15-/m1/s1
InChIKeyLTOLHGISVRBDHL-OAHLLOKOSA-N
XLogP2.76
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3,3-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 76887854
2-methyl-3-(methylamino)-N-[3-(2-methylpyrimidin-4-yl)phenyl]propanamide;hydrochloride
CID 119707145
tert-butyl N-[3-(2-methylpyrimidin-4-yl)phenyl]carbamate
CID 101394554
(2R)-2-amino-3,3-dimethyl-N-(2-methyl-4-pyridinyl)butanamide
CID 103930161
2-(2-tert-butylphenoxy)-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide
CID 39027894
N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide
CID 122138158
4-amino-3-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide
CID 120588022
2-(2-ethoxyethoxy)-N-[3-(2-methylpyrimidin-4-yl)phenyl]propanamide
CID 47066335
N-(3-acetamidophenyl)-2-amino-3,3-dimethylbutanamide
CID 76891982
4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 72874124
N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-propan-2-yloxybenzamide
CID 39259940
2-amino-N-[3-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76888107

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide (CID 119707140) is (2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide is Cc1nccc(-c2cccc(NC(=O)[C@@H](N)C(C)(C)C)c2)n1.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide?
The InChIKey is LTOLHGISVRBDHL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N4O/c1-11-19-9-8-14(20-11)12-6-5-7-13(10-12)21-16(22)15(18)17(2,3)4/h5-10,15H,18H2,1-4H3,(H,21,22)/t15-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide?
(2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide has a molecular weight of 298.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide is sourced from PubChem (CID 119707140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).