N-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide

C19H23N5O2 — CID 172906115

IUPACN-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
SMILESCCOc1ccccc1NC(=O)N1C2CC1CN(c1ccnc(C)n1)C2
InChIInChI=1S/C19H23N5O2/c1-3-26-17-7-5-4-6-16(17)22-19(25)24-14-10-15(24)12-23(11-14)18-8-9-20-13(2)21-18/h4-9,14-15H,3,10-12H2,1-2H3,(H,22,25)
InChIKeyCVPMQFFPHYBYPF-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.68
Rot. Bonds4

About N-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide

N-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 172906115) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID172906115
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC NameN-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
SMILESCCOc1ccccc1NC(=O)N1C2CC1CN(c1ccnc(C)n1)C2
InChIInChI=1S/C19H23N5O2/c1-3-26-17-7-5-4-6-16(17)22-19(25)24-14-10-15(24)12-23(11-14)18-8-9-20-13(2)21-18/h4-9,14-15H,3,10-12H2,1-2H3,(H,22,25)
InChIKeyCVPMQFFPHYBYPF-UHFFFAOYSA-N
XLogP2.68
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide with MolForge

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Related Compounds

1-[(2-ethoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61182751
N-(2-ethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
CID 90627324
N-(2-ethoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 108989544
N-(4-methylphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 172904307
N-(2-ethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 50843694
ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897936
1-(2-ethoxyphenyl)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]urea
CID 91966791
N-(3-fluoro-2-methylphenyl)-4-(2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 136530919
(4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944761
N-(2-ethoxyphenyl)-4-(triazol-1-yl)piperidine-1-carboxamide
CID 121151383
4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 122334873
4-cyclopropylidene-N-(2-ethoxyphenyl)piperidine-1-carboxamide
CID 121187160

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide (CID 172906115) is N-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide is CCOc1ccccc1NC(=O)N1C2CC1CN(c1ccnc(C)n1)C2.
What is the InChIKey of N-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is CVPMQFFPHYBYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-3-26-17-7-5-4-6-16(17)22-19(25)24-14-10-15(24)12-23(11-14)18-8-9-20-13(2)21-18/h4-9,14-15H,3,10-12H2,1-2H3,(H,22,25).
What are the key properties of N-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
N-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 353.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 172906115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).