4-[(3,3-difluorocyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile

C15H19F2N5O — CID 71237627

IUPAC4-[(3,3-difluorocyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCC(O)CC2)nc1NC1CC(F)(F)C1
InChIInChI=1S/C15H19F2N5O/c16-15(17)5-11(6-15)20-13-9(7-18)8-19-14(22-13)21-10-1-3-12(23)4-2-10/h8,10-12,23H,1-6H2,(H2,19,20,21,22)
InChIKeySCZBKOATVXWTAP-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.27
Rot. Bonds4

About 4-[(3,3-difluorocyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile

4-[(3,3-difluorocyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile (PubChem CID 71237627) has the molecular formula C15H19F2N5O and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[(3,3-difluorocyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(3,3-difluorocyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile
PubChem CID71237627
Molecular FormulaC15H19F2N5O
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name4-[(3,3-difluorocyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCC(O)CC2)nc1NC1CC(F)(F)C1
InChIInChI=1S/C15H19F2N5O/c16-15(17)5-11(6-15)20-13-9(7-18)8-19-14(22-13)21-10-1-3-12(23)4-2-10/h8,10-12,23H,1-6H2,(H2,19,20,21,22)
InChIKeySCZBKOATVXWTAP-UHFFFAOYSA-N
XLogP2.27
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluorocyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(3,3-difluorocyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile (CID 71237627) is 4-[(3,3-difluorocyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(3,3-difluorocyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(3,3-difluorocyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile is N#Cc1cnc(NC2CCC(O)CC2)nc1NC1CC(F)(F)C1.
What is the InChIKey of 4-[(3,3-difluorocyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile?
The InChIKey is SCZBKOATVXWTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N5O/c16-15(17)5-11(6-15)20-13-9(7-18)8-19-14(22-13)21-10-1-3-12(23)4-2-10/h8,10-12,23H,1-6H2,(H2,19,20,21,22).
What are the key properties of 4-[(3,3-difluorocyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile?
4-[(3,3-difluorocyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile has a molecular weight of 323.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluorocyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71237627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).