4-amino-2-(3,3-difluorocyclohexyl)-6-methylpyrimidine-5-carbonitrile

C12H14F2N4 — CID 114216725

IUPAC4-amino-2-(3,3-difluorocyclohexyl)-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(C2CCCC(F)(F)C2)nc(N)c1C#N
InChIInChI=1S/C12H14F2N4/c1-7-9(6-15)10(16)18-11(17-7)8-3-2-4-12(13,14)5-8/h8H,2-5H2,1H3,(H2,16,17,18)
InChIKeyZHQQSTRCFMUYLT-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.53
Rot. Bonds1

About 4-amino-2-(3,3-difluorocyclohexyl)-6-methylpyrimidine-5-carbonitrile

4-amino-2-(3,3-difluorocyclohexyl)-6-methylpyrimidine-5-carbonitrile (PubChem CID 114216725) has the molecular formula C12H14F2N4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-amino-2-(3,3-difluorocyclohexyl)-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(3,3-difluorocyclohexyl)-6-methylpyrimidine-5-carbonitrile
PubChem CID114216725
Molecular FormulaC12H14F2N4
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name4-amino-2-(3,3-difluorocyclohexyl)-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(C2CCCC(F)(F)C2)nc(N)c1C#N
InChIInChI=1S/C12H14F2N4/c1-7-9(6-15)10(16)18-11(17-7)8-3-2-4-12(13,14)5-8/h8H,2-5H2,1H3,(H2,16,17,18)
InChIKeyZHQQSTRCFMUYLT-UHFFFAOYSA-N
XLogP2.53
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3,3-difluorocyclohexyl)-6-methylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(3,3-difluorocyclohexyl)-6-methylpyrimidine-5-carbonitrile (CID 114216725) is 4-amino-2-(3,3-difluorocyclohexyl)-6-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(3,3-difluorocyclohexyl)-6-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(3,3-difluorocyclohexyl)-6-methylpyrimidine-5-carbonitrile is Cc1nc(C2CCCC(F)(F)C2)nc(N)c1C#N.
What is the InChIKey of 4-amino-2-(3,3-difluorocyclohexyl)-6-methylpyrimidine-5-carbonitrile?
The InChIKey is ZHQQSTRCFMUYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4/c1-7-9(6-15)10(16)18-11(17-7)8-3-2-4-12(13,14)5-8/h8H,2-5H2,1H3,(H2,16,17,18).
What are the key properties of 4-amino-2-(3,3-difluorocyclohexyl)-6-methylpyrimidine-5-carbonitrile?
4-amino-2-(3,3-difluorocyclohexyl)-6-methylpyrimidine-5-carbonitrile has a molecular weight of 252.27 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3,3-difluorocyclohexyl)-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 114216725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).