3-(2-prop-2-ynoxy-1,4-dihydropyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine

C18H14F3N5O — CID 169108264

IUPAC3-(2-prop-2-ynoxy-1,4-dihydropyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
SMILESC#CCOC1=NCC(c2nccnc2Nc2ccc(C(F)(F)F)cc2)=CN1
InChIInChI=1S/C18H14F3N5O/c1-2-9-27-17-24-10-12(11-25-17)15-16(23-8-7-22-15)26-14-5-3-13(4-6-14)18(19,20)21/h1,3-8,10H,9,11H2,(H,23,26)(H,24,25)
InChIKeyGGRQOGGUKGOWAQ-UHFFFAOYSA-N
MW373.34 g/mol
LogP3.19
Rot. Bonds4

About 3-(2-prop-2-ynoxy-1,4-dihydropyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine

3-(2-prop-2-ynoxy-1,4-dihydropyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine (PubChem CID 169108264) has the molecular formula C18H14F3N5O and a molecular weight of 373.34 g/mol. Its IUPAC name is 3-(2-prop-2-ynoxy-1,4-dihydropyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-(2-prop-2-ynoxy-1,4-dihydropyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
PubChem CID169108264
Molecular FormulaC18H14F3N5O
Molecular Weight373.34 g/mol
Exact Mass373.12
IUPAC Name3-(2-prop-2-ynoxy-1,4-dihydropyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
SMILESC#CCOC1=NCC(c2nccnc2Nc2ccc(C(F)(F)F)cc2)=CN1
InChIInChI=1S/C18H14F3N5O/c1-2-9-27-17-24-10-12(11-25-17)15-16(23-8-7-22-15)26-14-5-3-13(4-6-14)18(19,20)21/h1,3-8,10H,9,11H2,(H,23,26)(H,24,25)
InChIKeyGGRQOGGUKGOWAQ-UHFFFAOYSA-N
XLogP3.19
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-prop-2-ynoxy-1,4-dihydropyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine?
The IUPAC name of 3-(2-prop-2-ynoxy-1,4-dihydropyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine (CID 169108264) is 3-(2-prop-2-ynoxy-1,4-dihydropyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 3-(2-prop-2-ynoxy-1,4-dihydropyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 3-(2-prop-2-ynoxy-1,4-dihydropyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine is C#CCOC1=NCC(c2nccnc2Nc2ccc(C(F)(F)F)cc2)=CN1.
What is the InChIKey of 3-(2-prop-2-ynoxy-1,4-dihydropyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine?
The InChIKey is GGRQOGGUKGOWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O/c1-2-9-27-17-24-10-12(11-25-17)15-16(23-8-7-22-15)26-14-5-3-13(4-6-14)18(19,20)21/h1,3-8,10H,9,11H2,(H,23,26)(H,24,25).
What are the key properties of 3-(2-prop-2-ynoxy-1,4-dihydropyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine?
3-(2-prop-2-ynoxy-1,4-dihydropyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine has a molecular weight of 373.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-2-ynoxy-1,4-dihydropyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 169108264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).