2-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile

C8H6ClF3N4 — CID 22390650

IUPAC2-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile
SMILESCN(CC(F)(F)F)c1nc(Cl)ncc1C#N
InChIInChI=1S/C8H6ClF3N4/c1-16(4-8(10,11)12)6-5(2-13)3-14-7(9)15-6/h3H,4H2,1H3
InChIKeyNSXDTBVOZYZUTQ-UHFFFAOYSA-N
MW250.61 g/mol
LogP2.00
Rot. Bonds2

About 2-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile

2-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile (PubChem CID 22390650) has the molecular formula C8H6ClF3N4 and a molecular weight of 250.61 g/mol. Its IUPAC name is 2-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile
PubChem CID22390650
Molecular FormulaC8H6ClF3N4
Molecular Weight250.61 g/mol
Exact Mass250.02
IUPAC Name2-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile
SMILESCN(CC(F)(F)F)c1nc(Cl)ncc1C#N
InChIInChI=1S/C8H6ClF3N4/c1-16(4-8(10,11)12)6-5(2-13)3-14-7(9)15-6/h3H,4H2,1H3
InChIKeyNSXDTBVOZYZUTQ-UHFFFAOYSA-N
XLogP2.00
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.61
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile (CID 22390650) is 2-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile is CN(CC(F)(F)F)c1nc(Cl)ncc1C#N.
What is the InChIKey of 2-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile?
The InChIKey is NSXDTBVOZYZUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N4/c1-16(4-8(10,11)12)6-5(2-13)3-14-7(9)15-6/h3H,4H2,1H3.
What are the key properties of 2-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile?
2-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile has a molecular weight of 250.61 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 22390650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).