2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(oxan-4-ylmethyl)-3-phenylpropanamide

C21H28N4O2 — CID 91639581

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(oxan-4-ylmethyl)-3-phenylpropanamide
SMILESCc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCC2CCOCC2)n1
InChIInChI=1S/C21H28N4O2/c1-15-12-16(2)24-21(23-15)25-19(13-17-6-4-3-5-7-17)20(26)22-14-18-8-10-27-11-9-18/h3-7,12,18-19H,8-11,13-14H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyUGGQHLLGXMVUPC-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.66
Rot. Bonds7

About 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(oxan-4-ylmethyl)-3-phenylpropanamide

2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(oxan-4-ylmethyl)-3-phenylpropanamide (PubChem CID 91639581) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(oxan-4-ylmethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(oxan-4-ylmethyl)-3-phenylpropanamide
PubChem CID91639581
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(oxan-4-ylmethyl)-3-phenylpropanamide
SMILESCc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCC2CCOCC2)n1
InChIInChI=1S/C21H28N4O2/c1-15-12-16(2)24-21(23-15)25-19(13-17-6-4-3-5-7-17)20(26)22-14-18-8-10-27-11-9-18/h3-7,12,18-19H,8-11,13-14H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyUGGQHLLGXMVUPC-UHFFFAOYSA-N
XLogP2.66
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-phenylpropanamide
CID 91638983
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 91639743
N-[1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 42821216
(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 44528123
(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 44528116
oxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate
CID 58013229
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid
CID 122049525
(2S)-2-amino-N-[2-(oxan-4-yl)ethyl]-3-phenylpropanamide
CID 119290183
(2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid
CID 119366510
1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid
CID 172838832
4,6-dimethyl-N-(1-phenylpropan-2-yl)pyrimidin-2-amine
CID 63011106
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(oxan-4-ylmethyl)-3-phenylpropanamide?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(oxan-4-ylmethyl)-3-phenylpropanamide (CID 91639581) is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(oxan-4-ylmethyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(oxan-4-ylmethyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(oxan-4-ylmethyl)-3-phenylpropanamide is Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCC2CCOCC2)n1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(oxan-4-ylmethyl)-3-phenylpropanamide?
The InChIKey is UGGQHLLGXMVUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15-12-16(2)24-21(23-15)25-19(13-17-6-4-3-5-7-17)20(26)22-14-18-8-10-27-11-9-18/h3-7,12,18-19H,8-11,13-14H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(oxan-4-ylmethyl)-3-phenylpropanamide?
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(oxan-4-ylmethyl)-3-phenylpropanamide has a molecular weight of 368.48 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(oxan-4-ylmethyl)-3-phenylpropanamide is sourced from PubChem (CID 91639581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).