2-amino-2-phenyl-2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]acetaldehyde

C19H19F3N4O — CID 173309221

IUPAC2-amino-2-phenyl-2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]acetaldehyde
SMILESNC(C=O)(c1ccccc1)c1cc(NC2=NCCCN2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N4O/c20-19(21,22)15-9-14(18(23,12-27)13-5-2-1-3-6-13)10-16(11-15)26-17-24-7-4-8-25-17/h1-3,5-6,9-12H,4,7-8,23H2,(H2,24,25,26)
InChIKeyFCWWOPLQWICBHB-UHFFFAOYSA-N
MW376.38 g/mol
LogP2.87
Rot. Bonds4

About 2-amino-2-phenyl-2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]acetaldehyde

2-amino-2-phenyl-2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]acetaldehyde (PubChem CID 173309221) has the molecular formula C19H19F3N4O and a molecular weight of 376.38 g/mol. Its IUPAC name is 2-amino-2-phenyl-2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-amino-2-phenyl-2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]acetaldehyde
PubChem CID173309221
Molecular FormulaC19H19F3N4O
Molecular Weight376.38 g/mol
Exact Mass376.15
IUPAC Name2-amino-2-phenyl-2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]acetaldehyde
SMILESNC(C=O)(c1ccccc1)c1cc(NC2=NCCCN2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N4O/c20-19(21,22)15-9-14(18(23,12-27)13-5-2-1-3-6-13)10-16(11-15)26-17-24-7-4-8-25-17/h1-3,5-6,9-12H,4,7-8,23H2,(H2,24,25,26)
InChIKeyFCWWOPLQWICBHB-UHFFFAOYSA-N
XLogP2.87
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-phenyl-2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]acetaldehyde?
The IUPAC name of 2-amino-2-phenyl-2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]acetaldehyde (CID 173309221) is 2-amino-2-phenyl-2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]acetaldehyde.
What is the SMILES notation for 2-amino-2-phenyl-2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]acetaldehyde?
The canonical SMILES for 2-amino-2-phenyl-2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]acetaldehyde is NC(C=O)(c1ccccc1)c1cc(NC2=NCCCN2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-amino-2-phenyl-2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]acetaldehyde?
The InChIKey is FCWWOPLQWICBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O/c20-19(21,22)15-9-14(18(23,12-27)13-5-2-1-3-6-13)10-16(11-15)26-17-24-7-4-8-25-17/h1-3,5-6,9-12H,4,7-8,23H2,(H2,24,25,26).
What are the key properties of 2-amino-2-phenyl-2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]acetaldehyde?
2-amino-2-phenyl-2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]acetaldehyde has a molecular weight of 376.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-phenyl-2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]acetaldehyde is sourced from PubChem (CID 173309221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).