N-(3,4-dimethylphenyl)-3-(2-methylpyrimidin-5-yl)bicyclo[2.2.1]heptane-2-carboxamide

C21H25N3O — CID 170416277

IUPACN-(3,4-dimethylphenyl)-3-(2-methylpyrimidin-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ncc(C2C3CCC(C3)C2C(=O)Nc2ccc(C)c(C)c2)cn1
InChIInChI=1S/C21H25N3O/c1-12-4-7-18(8-13(12)2)24-21(25)20-16-6-5-15(9-16)19(20)17-10-22-14(3)23-11-17/h4,7-8,10-11,15-16,19-20H,5-6,9H2,1-3H3,(H,24,25)
InChIKeyACAXHVVNFCWDEY-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.17
Rot. Bonds3

About N-(3,4-dimethylphenyl)-3-(2-methylpyrimidin-5-yl)bicyclo[2.2.1]heptane-2-carboxamide

N-(3,4-dimethylphenyl)-3-(2-methylpyrimidin-5-yl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 170416277) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-(2-methylpyrimidin-5-yl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-(2-methylpyrimidin-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID170416277
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC NameN-(3,4-dimethylphenyl)-3-(2-methylpyrimidin-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ncc(C2C3CCC(C3)C2C(=O)Nc2ccc(C)c(C)c2)cn1
InChIInChI=1S/C21H25N3O/c1-12-4-7-18(8-13(12)2)24-21(25)20-16-6-5-15(9-16)19(20)17-10-22-14(3)23-11-17/h4,7-8,10-11,15-16,19-20H,5-6,9H2,1-3H3,(H,24,25)
InChIKeyACAXHVVNFCWDEY-UHFFFAOYSA-N
XLogP4.17
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylphenyl)-5-fluoro-3-(2-methyl-4-pyridinyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 170415111
(1S,2S,3R,4S)-3-[(3-fluoro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557724
(1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 110190846
(1S,2S,4R,5R,6R,7S)-N-(3,4-dichlorophenyl)-7-(2-methylpyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408648
N-(3,4-dimethylphenyl)-7-phenylbicyclo[3.1.1]heptane-6-carboxamide
CID 2893058
3-amino-N-(3-iodo-4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119680372
N-(3,4-dimethylphenyl)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98331724
3-amino-N-(3-chloro-4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119671159
N-(3,4-dimethylphenyl)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 11870115
(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557980
N-(3,4-dimethylphenyl)-1-quinoxalin-2-ylpiperidine-4-carboxamide
CID 16813344
N-(3,4-dimethylphenyl)-3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11947140

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-(2-methylpyrimidin-5-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3-(2-methylpyrimidin-5-yl)bicyclo[2.2.1]heptane-2-carboxamide (CID 170416277) is N-(3,4-dimethylphenyl)-3-(2-methylpyrimidin-5-yl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-(2-methylpyrimidin-5-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-(2-methylpyrimidin-5-yl)bicyclo[2.2.1]heptane-2-carboxamide is Cc1ncc(C2C3CCC(C3)C2C(=O)Nc2ccc(C)c(C)c2)cn1.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-(2-methylpyrimidin-5-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ACAXHVVNFCWDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-12-4-7-18(8-13(12)2)24-21(25)20-16-6-5-15(9-16)19(20)17-10-22-14(3)23-11-17/h4,7-8,10-11,15-16,19-20H,5-6,9H2,1-3H3,(H,24,25).
What are the key properties of N-(3,4-dimethylphenyl)-3-(2-methylpyrimidin-5-yl)bicyclo[2.2.1]heptane-2-carboxamide?
N-(3,4-dimethylphenyl)-3-(2-methylpyrimidin-5-yl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-(2-methylpyrimidin-5-yl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 170416277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).