N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

C18H20N4O — CID 169176631

IUPACN-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1ccc(NC(=O)N2C3CCCC2C3)cc1-c1ncccn1
InChIInChI=1S/C18H20N4O/c1-12-6-7-13(10-16(12)17-19-8-3-9-20-17)21-18(23)22-14-4-2-5-15(22)11-14/h3,6-10,14-15H,2,4-5,11H2,1H3,(H,21,23)
InChIKeyWWXOZQSIYMBXEI-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.61
Rot. Bonds2

About N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 169176631) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID169176631
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC NameN-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1ccc(NC(=O)N2C3CCCC2C3)cc1-c1ncccn1
InChIInChI=1S/C18H20N4O/c1-12-6-7-13(10-16(12)17-19-8-3-9-20-17)21-18(23)22-14-4-2-5-15(22)11-14/h3,6-10,14-15H,2,4-5,11H2,1H3,(H,21,23)
InChIKeyWWXOZQSIYMBXEI-UHFFFAOYSA-N
XLogP3.61
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169175904
N-[3-(6-cyano-2-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176130
N-[3-(4-cyanopyrazolo[1,5-a]pyridin-6-yl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 171511804
(1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide
CID 169176479
N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
CID 169177032
N-[3-(3-fluoropyrazolo[1,5-a]pyrazin-6-yl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 171511845
N-[4-cyclopropyl-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940614
(1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate
CID 170617211
N,N-dimethylformamide;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617322
N-[4-methyl-3-(3-methyl-1-bicyclo[1.1.1]pentanyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941371
(5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617228
N,N-dimethylformamide;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
CID 170617381

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 169176631) is N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1ccc(NC(=O)N2C3CCCC2C3)cc1-c1ncccn1.
What is the InChIKey of N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is WWXOZQSIYMBXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-12-6-7-13(10-16(12)17-19-8-3-9-20-17)21-18(23)22-14-4-2-5-15(22)11-14/h3,6-10,14-15H,2,4-5,11H2,1H3,(H,21,23).
What are the key properties of N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 308.38 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 169176631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).