2-(cyclohexylamino)-4-(7-oxa-1-azaspiro[3.4]octan-1-yl)pyrimidine-5-carbonitrile

C17H23N5O — CID 166856972

IUPAC2-(cyclohexylamino)-4-(7-oxa-1-azaspiro[3.4]octan-1-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCCCC2)nc1N1CCC12CCOC2
InChIInChI=1S/C17H23N5O/c18-10-13-11-19-16(20-14-4-2-1-3-5-14)21-15(13)22-8-6-17(22)7-9-23-12-17/h11,14H,1-9,12H2,(H,19,20,21)
InChIKeyWQUMLHUSTWGATO-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.46
Rot. Bonds3

About 2-(cyclohexylamino)-4-(7-oxa-1-azaspiro[3.4]octan-1-yl)pyrimidine-5-carbonitrile

2-(cyclohexylamino)-4-(7-oxa-1-azaspiro[3.4]octan-1-yl)pyrimidine-5-carbonitrile (PubChem CID 166856972) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 2-(cyclohexylamino)-4-(7-oxa-1-azaspiro[3.4]octan-1-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(cyclohexylamino)-4-(7-oxa-1-azaspiro[3.4]octan-1-yl)pyrimidine-5-carbonitrile
PubChem CID166856972
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name2-(cyclohexylamino)-4-(7-oxa-1-azaspiro[3.4]octan-1-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCCCC2)nc1N1CCC12CCOC2
InChIInChI=1S/C17H23N5O/c18-10-13-11-19-16(20-14-4-2-1-3-5-14)21-15(13)22-8-6-17(22)7-9-23-12-17/h11,14H,1-9,12H2,(H,19,20,21)
InChIKeyWQUMLHUSTWGATO-UHFFFAOYSA-N
XLogP2.46
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-4-(7-oxa-1-azaspiro[3.4]octan-1-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(cyclohexylamino)-4-(7-oxa-1-azaspiro[3.4]octan-1-yl)pyrimidine-5-carbonitrile (CID 166856972) is 2-(cyclohexylamino)-4-(7-oxa-1-azaspiro[3.4]octan-1-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(cyclohexylamino)-4-(7-oxa-1-azaspiro[3.4]octan-1-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(cyclohexylamino)-4-(7-oxa-1-azaspiro[3.4]octan-1-yl)pyrimidine-5-carbonitrile is N#Cc1cnc(NC2CCCCC2)nc1N1CCC12CCOC2.
What is the InChIKey of 2-(cyclohexylamino)-4-(7-oxa-1-azaspiro[3.4]octan-1-yl)pyrimidine-5-carbonitrile?
The InChIKey is WQUMLHUSTWGATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c18-10-13-11-19-16(20-14-4-2-1-3-5-14)21-15(13)22-8-6-17(22)7-9-23-12-17/h11,14H,1-9,12H2,(H,19,20,21).
What are the key properties of 2-(cyclohexylamino)-4-(7-oxa-1-azaspiro[3.4]octan-1-yl)pyrimidine-5-carbonitrile?
2-(cyclohexylamino)-4-(7-oxa-1-azaspiro[3.4]octan-1-yl)pyrimidine-5-carbonitrile has a molecular weight of 313.41 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-4-(7-oxa-1-azaspiro[3.4]octan-1-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166856972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).