2-[[1-[4-(difluoromethoxy)phenyl]cyclopropyl]amino]pyrimidine-5-carbonitrile

C15H12F2N4O — CID 135321220

IUPAC2-[[1-[4-(difluoromethoxy)phenyl]cyclopropyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2(c3ccc(OC(F)F)cc3)CC2)nc1
InChIInChI=1S/C15H12F2N4O/c16-13(17)22-12-3-1-11(2-4-12)15(5-6-15)21-14-19-8-10(7-18)9-20-14/h1-4,8-9,13H,5-6H2,(H,19,20,21)
InChIKeyHEMTVBIFICSCIR-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.05
Rot. Bonds5

About 2-[[1-[4-(difluoromethoxy)phenyl]cyclopropyl]amino]pyrimidine-5-carbonitrile

2-[[1-[4-(difluoromethoxy)phenyl]cyclopropyl]amino]pyrimidine-5-carbonitrile (PubChem CID 135321220) has the molecular formula C15H12F2N4O and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-[[1-[4-(difluoromethoxy)phenyl]cyclopropyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[1-[4-(difluoromethoxy)phenyl]cyclopropyl]amino]pyrimidine-5-carbonitrile
PubChem CID135321220
Molecular FormulaC15H12F2N4O
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name2-[[1-[4-(difluoromethoxy)phenyl]cyclopropyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2(c3ccc(OC(F)F)cc3)CC2)nc1
InChIInChI=1S/C15H12F2N4O/c16-13(17)22-12-3-1-11(2-4-12)15(5-6-15)21-14-19-8-10(7-18)9-20-14/h1-4,8-9,13H,5-6H2,(H,19,20,21)
InChIKeyHEMTVBIFICSCIR-UHFFFAOYSA-N
XLogP3.05
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(difluoromethoxy)phenyl]cyclopropyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[1-[4-(difluoromethoxy)phenyl]cyclopropyl]amino]pyrimidine-5-carbonitrile (CID 135321220) is 2-[[1-[4-(difluoromethoxy)phenyl]cyclopropyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[1-[4-(difluoromethoxy)phenyl]cyclopropyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[1-[4-(difluoromethoxy)phenyl]cyclopropyl]amino]pyrimidine-5-carbonitrile is N#Cc1cnc(NC2(c3ccc(OC(F)F)cc3)CC2)nc1.
What is the InChIKey of 2-[[1-[4-(difluoromethoxy)phenyl]cyclopropyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is HEMTVBIFICSCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O/c16-13(17)22-12-3-1-11(2-4-12)15(5-6-15)21-14-19-8-10(7-18)9-20-14/h1-4,8-9,13H,5-6H2,(H,19,20,21).
What are the key properties of 2-[[1-[4-(difluoromethoxy)phenyl]cyclopropyl]amino]pyrimidine-5-carbonitrile?
2-[[1-[4-(difluoromethoxy)phenyl]cyclopropyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 302.28 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(difluoromethoxy)phenyl]cyclopropyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 135321220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).