4-amino-2-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile

C14H12F2N4OS — CID 94797218

IUPAC4-amino-2-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile
SMILESC[C@H](Sc1ncc(C#N)c(N)n1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H12F2N4OS/c1-8(9-2-4-11(5-3-9)21-13(15)16)22-14-19-7-10(6-17)12(18)20-14/h2-5,7-8,13H,1H3,(H2,18,19,20)/t8-/m0/s1
InChIKeyICIFPFUXDYWVCV-QMMMGPOBSA-N
MW322.34 g/mol
LogP3.39
Rot. Bonds5

About 4-amino-2-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile

4-amino-2-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 94797218) has the molecular formula C14H12F2N4OS and a molecular weight of 322.34 g/mol. Its IUPAC name is 4-amino-2-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID94797218
Molecular FormulaC14H12F2N4OS
Molecular Weight322.34 g/mol
Exact Mass322.07
IUPAC Name4-amino-2-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile
SMILESC[C@H](Sc1ncc(C#N)c(N)n1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H12F2N4OS/c1-8(9-2-4-11(5-3-9)21-13(15)16)22-14-19-7-10(6-17)12(18)20-14/h2-5,7-8,13H,1H3,(H2,18,19,20)/t8-/m0/s1
InChIKeyICIFPFUXDYWVCV-QMMMGPOBSA-N
XLogP3.39
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile (CID 94797218) is 4-amino-2-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile is C[C@H](Sc1ncc(C#N)c(N)n1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-amino-2-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is ICIFPFUXDYWVCV-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12F2N4OS/c1-8(9-2-4-11(5-3-9)21-13(15)16)22-14-19-7-10(6-17)12(18)20-14/h2-5,7-8,13H,1H3,(H2,18,19,20)/t8-/m0/s1.
What are the key properties of 4-amino-2-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile?
4-amino-2-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 322.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 94797218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).