2-methyl-N-[5-[(3-methylbenzoyl)amino]-1-bicyclo[3.2.1]octanyl]pyrimidine-4-carboxamide

C22H26N4O2 — CID 57406485

IUPAC2-methyl-N-[5-[(3-methylbenzoyl)amino]-1-bicyclo[3.2.1]octanyl]pyrimidine-4-carboxamide
SMILESCc1cccc(C(=O)NC23CCCC(NC(=O)c4ccnc(C)n4)(CC2)C3)c1
InChIInChI=1S/C22H26N4O2/c1-15-5-3-6-17(13-15)19(27)25-21-8-4-9-22(14-21,11-10-21)26-20(28)18-7-12-23-16(2)24-18/h3,5-7,12-13H,4,8-11,14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyALLCHELGJUBGTF-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.10
Rot. Bonds4

About 2-methyl-N-[5-[(3-methylbenzoyl)amino]-1-bicyclo[3.2.1]octanyl]pyrimidine-4-carboxamide

2-methyl-N-[5-[(3-methylbenzoyl)amino]-1-bicyclo[3.2.1]octanyl]pyrimidine-4-carboxamide (PubChem CID 57406485) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-methyl-N-[5-[(3-methylbenzoyl)amino]-1-bicyclo[3.2.1]octanyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[5-[(3-methylbenzoyl)amino]-1-bicyclo[3.2.1]octanyl]pyrimidine-4-carboxamide
PubChem CID57406485
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-methyl-N-[5-[(3-methylbenzoyl)amino]-1-bicyclo[3.2.1]octanyl]pyrimidine-4-carboxamide
SMILESCc1cccc(C(=O)NC23CCCC(NC(=O)c4ccnc(C)n4)(CC2)C3)c1
InChIInChI=1S/C22H26N4O2/c1-15-5-3-6-17(13-15)19(27)25-21-8-4-9-22(14-21,11-10-21)26-20(28)18-7-12-23-16(2)24-18/h3,5-7,12-13H,4,8-11,14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyALLCHELGJUBGTF-UHFFFAOYSA-N
XLogP3.10
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[(3-methylbenzoyl)amino]-1-bicyclo[3.2.1]octanyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-methyl-N-[5-[(3-methylbenzoyl)amino]-1-bicyclo[3.2.1]octanyl]pyrimidine-4-carboxamide (CID 57406485) is 2-methyl-N-[5-[(3-methylbenzoyl)amino]-1-bicyclo[3.2.1]octanyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[5-[(3-methylbenzoyl)amino]-1-bicyclo[3.2.1]octanyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-methyl-N-[5-[(3-methylbenzoyl)amino]-1-bicyclo[3.2.1]octanyl]pyrimidine-4-carboxamide is Cc1cccc(C(=O)NC23CCCC(NC(=O)c4ccnc(C)n4)(CC2)C3)c1.
What is the InChIKey of 2-methyl-N-[5-[(3-methylbenzoyl)amino]-1-bicyclo[3.2.1]octanyl]pyrimidine-4-carboxamide?
The InChIKey is ALLCHELGJUBGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-15-5-3-6-17(13-15)19(27)25-21-8-4-9-22(14-21,11-10-21)26-20(28)18-7-12-23-16(2)24-18/h3,5-7,12-13H,4,8-11,14H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 2-methyl-N-[5-[(3-methylbenzoyl)amino]-1-bicyclo[3.2.1]octanyl]pyrimidine-4-carboxamide?
2-methyl-N-[5-[(3-methylbenzoyl)amino]-1-bicyclo[3.2.1]octanyl]pyrimidine-4-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[(3-methylbenzoyl)amino]-1-bicyclo[3.2.1]octanyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 57406485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).