4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile

C18H15F3N4O — CID 168905432

IUPAC4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile
SMILESCC#CCN(C)c1nc(C#N)nc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C18H15F3N4O/c1-4-5-10-25(3)17-12(2)16(23-15(11-22)24-17)13-6-8-14(9-7-13)26-18(19,20)21/h6-9H,10H2,1-3H3
InChIKeySRJZEUZIYLYXPZ-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.68
Rot. Bonds4

About 4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile

4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile (PubChem CID 168905432) has the molecular formula C18H15F3N4O and a molecular weight of 360.34 g/mol. Its IUPAC name is 4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile
PubChem CID168905432
Molecular FormulaC18H15F3N4O
Molecular Weight360.34 g/mol
Exact Mass360.12
IUPAC Name4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile
SMILESCC#CCN(C)c1nc(C#N)nc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C18H15F3N4O/c1-4-5-10-25(3)17-12(2)16(23-15(11-22)24-17)13-6-8-14(9-7-13)26-18(19,20)21/h6-9H,10H2,1-3H3
InChIKeySRJZEUZIYLYXPZ-UHFFFAOYSA-N
XLogP3.68
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 168904671
7-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5-carbonitrile
CID 168825292
ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168905287
[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine
CID 168904645
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane
CID 168904556
6-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]pyridazine-3-carbonitrile
CID 133433734
2-amino-5,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile
CID 4633998
5-ethyl-4-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
CID 135996619
5-amino-2-[4-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile
CID 133086771
2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904688
[5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine
CID 168904610

Frequently Asked Questions

What is the IUPAC name of 4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile (CID 168905432) is 4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile is CC#CCN(C)c1nc(C#N)nc(-c2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of 4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is SRJZEUZIYLYXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O/c1-4-5-10-25(3)17-12(2)16(23-15(11-22)24-17)13-6-8-14(9-7-13)26-18(19,20)21/h6-9H,10H2,1-3H3.
What are the key properties of 4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile?
4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 360.34 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 168905432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).