3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide

C23H25N3O — CID 144758535

IUPAC3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide
SMILESCC(Cc1ccc(-c2ncc(C3=CC=CC(C)(C)C=C3)cn2)cc1)C(N)=O
InChIInChI=1S/C23H25N3O/c1-16(21(24)27)13-17-6-8-19(9-7-17)22-25-14-20(15-26-22)18-5-4-11-23(2,3)12-10-18/h4-12,14-16H,13H2,1-3H3,(H2,24,27)
InChIKeyNQEPOXFFNYAENN-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.34
Rot. Bonds5

About 3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide

3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide (PubChem CID 144758535) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide
PubChem CID144758535
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide
SMILESCC(Cc1ccc(-c2ncc(C3=CC=CC(C)(C)C=C3)cn2)cc1)C(N)=O
InChIInChI=1S/C23H25N3O/c1-16(21(24)27)13-17-6-8-19(9-7-17)22-25-14-20(15-26-22)18-5-4-11-23(2,3)12-10-18/h4-12,14-16H,13H2,1-3H3,(H2,24,27)
InChIKeyNQEPOXFFNYAENN-UHFFFAOYSA-N
XLogP4.34
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide with MolForge

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Related Compounds

1-[3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanoyl]-5-methylazepane-3-carboxylic acid;ethane
CID 144758479
2-methyl-3-[4-(1,2-oxazol-4-yl)phenyl]propanamide
CID 66848473
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 118894859
2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate
CID 139882337
[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate
CID 58672481
3-[[4-(3-amino-2-methyl-3-oxopropyl)benzoyl]amino]propanoic acid
CID 20742369
methyl 2-[(2-phenylpyrimidin-5-yl)amino]propanoate
CID 66172915
4-[5-(2-aminopropyl)pyrimidin-2-yl]phenol
CID 136889444
hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901437
3-[4-[5-(bromomethyl)pyrimidin-2-yl]phenyl]-2-methylpropanal
CID 145005849
2-(methylamino)-3-(4-methylphenyl)propanamide
CID 59568547
3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
CID 19020081

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide?
The IUPAC name of 3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide (CID 144758535) is 3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for 3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for 3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide is CC(Cc1ccc(-c2ncc(C3=CC=CC(C)(C)C=C3)cn2)cc1)C(N)=O.
What is the InChIKey of 3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide?
The InChIKey is NQEPOXFFNYAENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-16(21(24)27)13-17-6-8-19(9-7-17)22-25-14-20(15-26-22)18-5-4-11-23(2,3)12-10-18/h4-12,14-16H,13H2,1-3H3,(H2,24,27).
What are the key properties of 3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide?
3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide has a molecular weight of 359.47 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 144758535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).