N-[[2-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-N-methylcyclohexanecarboxamide

C21H33N5O — CID 163400980

IUPACN-[[2-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-N-methylcyclohexanecarboxamide
SMILESCCN1CC2CCC(C1)N2c1ncc(CN(C)C(=O)C2CCCCC2)cn1
InChIInChI=1S/C21H33N5O/c1-3-25-14-18-9-10-19(15-25)26(18)21-22-11-16(12-23-21)13-24(2)20(27)17-7-5-4-6-8-17/h11-12,17-19H,3-10,13-15H2,1-2H3
InChIKeyOBBSVQSZCGYDCI-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.69
Rot. Bonds5

About N-[[2-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-N-methylcyclohexanecarboxamide

N-[[2-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-N-methylcyclohexanecarboxamide (PubChem CID 163400980) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is N-[[2-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-N-methylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[2-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-N-methylcyclohexanecarboxamide
PubChem CID163400980
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC NameN-[[2-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-N-methylcyclohexanecarboxamide
SMILESCCN1CC2CCC(C1)N2c1ncc(CN(C)C(=O)C2CCCCC2)cn1
InChIInChI=1S/C21H33N5O/c1-3-25-14-18-9-10-19(15-25)26(18)21-22-11-16(12-23-21)13-24(2)20(27)17-7-5-4-6-8-17/h11-12,17-19H,3-10,13-15H2,1-2H3
InChIKeyOBBSVQSZCGYDCI-UHFFFAOYSA-N
XLogP2.69
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-N-methylcyclooctanecarboxamide
CID 65019365
(3S)-N-[(2-aminopyrimidin-5-yl)methyl]-1-cyclopentyl-N-methyl-6-oxopiperidine-3-carboxamide
CID 97115885
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methylcyclohexanecarboxamide
CID 19464702
N-[[4-(aminomethyl)phenyl]methyl]-N-methylcyclopentanecarboxamide
CID 54939453
1-(cyclopentanecarbonyl)-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylpiperidine-4-carboxamide
CID 72916876
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentanecarboxamide
CID 64510528
N-methyl-N-(thiophen-3-ylmethyl)cyclohexanecarboxamide
CID 39966819
N-methyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]cyclohexanecarboxamide
CID 46955599
N-[(4-ethylphenyl)methyl]-N-methylcyclopropanecarboxamide
CID 60630877
N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 134034927
(3R)-1-cycloheptyl-N-methyl-6-oxo-N-(pyrazin-2-ylmethyl)piperidine-3-carboxamide
CID 26328640
1-acetyl-N-benzyl-N-methylpiperidine-3-carboxamide
CID 110686080

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-N-methylcyclohexanecarboxamide?
The IUPAC name of N-[[2-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-N-methylcyclohexanecarboxamide (CID 163400980) is N-[[2-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-N-methylcyclohexanecarboxamide.
What is the SMILES notation for N-[[2-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-N-methylcyclohexanecarboxamide?
The canonical SMILES for N-[[2-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-N-methylcyclohexanecarboxamide is CCN1CC2CCC(C1)N2c1ncc(CN(C)C(=O)C2CCCCC2)cn1.
What is the InChIKey of N-[[2-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-N-methylcyclohexanecarboxamide?
The InChIKey is OBBSVQSZCGYDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-3-25-14-18-9-10-19(15-25)26(18)21-22-11-16(12-23-21)13-24(2)20(27)17-7-5-4-6-8-17/h11-12,17-19H,3-10,13-15H2,1-2H3.
What are the key properties of N-[[2-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-N-methylcyclohexanecarboxamide?
N-[[2-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-N-methylcyclohexanecarboxamide has a molecular weight of 371.53 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-N-methylcyclohexanecarboxamide is sourced from PubChem (CID 163400980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).