4-(dimethylamino)-6-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carbonitrile

C14H11F3N4O — CID 19084596

IUPAC4-(dimethylamino)-6-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carbonitrile
SMILESCN(C)c1cc(Oc2ccc(C(F)(F)F)cc2)nc(C#N)n1
InChIInChI=1S/C14H11F3N4O/c1-21(2)12-7-13(20-11(8-18)19-12)22-10-5-3-9(4-6-10)14(15,16)17/h3-7H,1-2H3
InChIKeyKGHGCIDLMQXHJL-UHFFFAOYSA-N
MW308.26 g/mol
LogP3.23
Rot. Bonds3

About 4-(dimethylamino)-6-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carbonitrile

4-(dimethylamino)-6-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carbonitrile (PubChem CID 19084596) has the molecular formula C14H11F3N4O and a molecular weight of 308.26 g/mol. Its IUPAC name is 4-(dimethylamino)-6-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(dimethylamino)-6-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carbonitrile
PubChem CID19084596
Molecular FormulaC14H11F3N4O
Molecular Weight308.26 g/mol
Exact Mass308.09
IUPAC Name4-(dimethylamino)-6-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carbonitrile
SMILESCN(C)c1cc(Oc2ccc(C(F)(F)F)cc2)nc(C#N)n1
InChIInChI=1S/C14H11F3N4O/c1-21(2)12-7-13(20-11(8-18)19-12)22-10-5-3-9(4-6-10)14(15,16)17/h3-7H,1-2H3
InChIKeyKGHGCIDLMQXHJL-UHFFFAOYSA-N
XLogP3.23
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-6-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carbonitrile?
The IUPAC name of 4-(dimethylamino)-6-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carbonitrile (CID 19084596) is 4-(dimethylamino)-6-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(dimethylamino)-6-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(dimethylamino)-6-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carbonitrile is CN(C)c1cc(Oc2ccc(C(F)(F)F)cc2)nc(C#N)n1.
What is the InChIKey of 4-(dimethylamino)-6-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carbonitrile?
The InChIKey is KGHGCIDLMQXHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O/c1-21(2)12-7-13(20-11(8-18)19-12)22-10-5-3-9(4-6-10)14(15,16)17/h3-7H,1-2H3.
What are the key properties of 4-(dimethylamino)-6-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carbonitrile?
4-(dimethylamino)-6-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carbonitrile has a molecular weight of 308.26 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-6-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carbonitrile is sourced from PubChem (CID 19084596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).