4-(difluoromethyl)-6-methylpyrimidine-5-carbonitrile

Name: 4-(difluoromethyl)-6-methylpyrimidine-5-carbonitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₇H₅F₂N₃ — CID 90136161

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC4-(difluoromethyl)-6-methylpyrimidine-5-carbonitrile

SMILESCc1ncnc(C(F)F)c1C#N

InChIInChI=1S/C7H5F2N3/c1-4-5(2-10)6(7(8)9)12-3-11-4/h3,7H,1H3

InChIKeyFGQDAQXULNNXMW-UHFFFAOYSA-N

MW169.13 g/mol

LogP1.59

Rot. Bonds1

About 4-(difluoromethyl)-6-methylpyrimidine-5-carbonitrile

4-(difluoromethyl)-6-methylpyrimidine-5-carbonitrile (PubChem CID 90136161) has the molecular formula C₇H₅F₂N₃ and a molecular weight of 169.13 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name	4-(difluoromethyl)-6-methylpyrimidine-5-carbonitrile
PubChem CID	90136161
Molecular Formula	C₇H₅F₂N₃
Molecular Weight	169.13 g/mol
Exact Mass	169.05
IUPAC Name	4-(difluoromethyl)-6-methylpyrimidine-5-carbonitrile
SMILES	Cc1ncnc(C(F)F)c1C#N
InChI	InChI=1S/C7H5F2N3/c1-4-5(2-10)6(7(8)9)12-3-11-4/h3,7H,1H3
InChIKey	FGQDAQXULNNXMW-UHFFFAOYSA-N
XLogP	1.59
TPSA	49.57 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	1
Heavy Atoms	12
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	169.13
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-6-methylpyrimidine-5-carbonitrile?

The IUPAC name of 4-(difluoromethyl)-6-methylpyrimidine-5-carbonitrile (CID 90136161) is 4-(difluoromethyl)-6-methylpyrimidine-5-carbonitrile.

What is the SMILES notation for 4-(difluoromethyl)-6-methylpyrimidine-5-carbonitrile?

The canonical SMILES for 4-(difluoromethyl)-6-methylpyrimidine-5-carbonitrile is Cc1ncnc(C(F)F)c1C#N.

What is the InChIKey of 4-(difluoromethyl)-6-methylpyrimidine-5-carbonitrile?

The InChIKey is FGQDAQXULNNXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2N3/c1-4-5(2-10)6(7(8)9)12-3-11-4/h3,7H,1H3.

What are the key properties of 4-(difluoromethyl)-6-methylpyrimidine-5-carbonitrile?

4-(difluoromethyl)-6-methylpyrimidine-5-carbonitrile has a molecular weight of 169.13 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethyl)-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 90136161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 90136161 — identifiers, structure, computed properties (public domain)

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