6-methyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile

C14H18F3N5 — CID 164634428

IUPAC6-methyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CCN(CC(F)(F)F)C[C@H](C)C2)n1
InChIInChI=1S/C14H18F3N5/c1-10-7-21(9-14(15,16)17)3-4-22(8-10)13-19-11(2)5-12(6-18)20-13/h5,10H,3-4,7-9H2,1-2H3/t10-/m0/s1
InChIKeyZVTJBYOICJJVAQ-JTQLQIEISA-N
MW313.33 g/mol
LogP1.98
Rot. Bonds2

About 6-methyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile

6-methyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile (PubChem CID 164634428) has the molecular formula C14H18F3N5 and a molecular weight of 313.33 g/mol. Its IUPAC name is 6-methyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile
PubChem CID164634428
Molecular FormulaC14H18F3N5
Molecular Weight313.33 g/mol
Exact Mass313.15
IUPAC Name6-methyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CCN(CC(F)(F)F)C[C@H](C)C2)n1
InChIInChI=1S/C14H18F3N5/c1-10-7-21(9-14(15,16)17)3-4-22(8-10)13-19-11(2)5-12(6-18)20-13/h5,10H,3-4,7-9H2,1-2H3/t10-/m0/s1
InChIKeyZVTJBYOICJJVAQ-JTQLQIEISA-N
XLogP1.98
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 6-methyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile (CID 164634428) is 6-methyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-methyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-methyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile is Cc1cc(C#N)nc(N2CCN(CC(F)(F)F)C[C@H](C)C2)n1.
What is the InChIKey of 6-methyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is ZVTJBYOICJJVAQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18F3N5/c1-10-7-21(9-14(15,16)17)3-4-22(8-10)13-19-11(2)5-12(6-18)20-13/h5,10H,3-4,7-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 6-methyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile?
6-methyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 313.33 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 164634428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).