N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen

C21H28N4O — CID 169177032

IUPACN-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
SMILESCCc1ccnc(-c2cc(NC(=O)N3C4CC(C)CC3C4)ccc2C)n1.[H][H]
InChIInChI=1S/C21H26N4O.H2/c1-4-15-7-8-22-20(23-15)19-11-16(6-5-14(19)3)24-21(26)25-17-9-13(2)10-18(25)12-17;/h5-8,11,13,17-18H,4,9-10,12H2,1-3H3,(H,24,26);1H
InChIKeyFVJAMEVIGPEABT-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.67
Rot. Bonds3

About N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen

N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen (PubChem CID 169177032) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
PubChem CID169177032
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
SMILESCCc1ccnc(-c2cc(NC(=O)N3C4CC(C)CC3C4)ccc2C)n1.[H][H]
InChIInChI=1S/C21H26N4O.H2/c1-4-15-7-8-22-20(23-15)19-11-16(6-5-14(19)3)24-21(26)25-17-9-13(2)10-18(25)12-17;/h5-8,11,13,17-18H,4,9-10,12H2,1-3H3,(H,24,26);1H
InChIKeyFVJAMEVIGPEABT-UHFFFAOYSA-N
XLogP4.67
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176631
(5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617228
(5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940768
(1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide
CID 169176479
N-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
CID 169177056
2-ethyl-4-methyl-N-[4-methyl-3-(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]azetidine-1-carboxamide
CID 171511800
(5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941188
N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431408
(5R)-N-[4-(5-fluoropyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940147
N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176677509
(5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176763784
1-(1-ethoxyethyl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 175945744

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen?
The IUPAC name of N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen (CID 169177032) is N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen?
The canonical SMILES for N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen is CCc1ccnc(-c2cc(NC(=O)N3C4CC(C)CC3C4)ccc2C)n1.[H][H].
What is the InChIKey of N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen?
The InChIKey is FVJAMEVIGPEABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.H2/c1-4-15-7-8-22-20(23-15)19-11-16(6-5-14(19)3)24-21(26)25-17-9-13(2)10-18(25)12-17;/h5-8,11,13,17-18H,4,9-10,12H2,1-3H3,(H,24,26);1H.
What are the key properties of N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen?
N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen has a molecular weight of 352.48 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen is sourced from PubChem (CID 169177032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).