2-morpholin-4-yl-4-(2-phenylethynyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde

C24H19F3N4O2 — CID 102417261

IUPAC2-morpholin-4-yl-4-(2-phenylethynyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(C#Cc2ccccc2)nc(N2CCOCC2)nc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N4O2/c25-24(26,27)18-7-4-8-19(15-18)28-22-20(16-32)21(10-9-17-5-2-1-3-6-17)29-23(30-22)31-11-13-33-14-12-31/h1-8,15-16H,11-14H2,(H,28,29,30)
InChIKeyQVCMBNFVIPKHJS-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.29
Rot. Bonds4

About 2-morpholin-4-yl-4-(2-phenylethynyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde

2-morpholin-4-yl-4-(2-phenylethynyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde (PubChem CID 102417261) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is 2-morpholin-4-yl-4-(2-phenylethynyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-morpholin-4-yl-4-(2-phenylethynyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde
PubChem CID102417261
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name2-morpholin-4-yl-4-(2-phenylethynyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(C#Cc2ccccc2)nc(N2CCOCC2)nc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N4O2/c25-24(26,27)18-7-4-8-19(15-18)28-22-20(16-32)21(10-9-17-5-2-1-3-6-17)29-23(30-22)31-11-13-33-14-12-31/h1-8,15-16H,11-14H2,(H,28,29,30)
InChIKeyQVCMBNFVIPKHJS-UHFFFAOYSA-N
XLogP4.29
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-morpholin-4-yl-7-phenyl-4-[3-(trifluoromethyl)anilino]quinazoline-6-carboxylate
CID 102417267
4-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-amine
CID 122677415
2-methyl-6-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112869941
2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 75611620
ethyl 2-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate
CID 5244583
4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136772688
2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117084514
6-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-amine
CID 134807009
2-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 5253501
2-(4-aminopiperidin-1-yl)-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 52933853
6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19143899
3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one
CID 135514246

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-4-(2-phenylethynyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-morpholin-4-yl-4-(2-phenylethynyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde (CID 102417261) is 2-morpholin-4-yl-4-(2-phenylethynyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-morpholin-4-yl-4-(2-phenylethynyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-morpholin-4-yl-4-(2-phenylethynyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde is O=Cc1c(C#Cc2ccccc2)nc(N2CCOCC2)nc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-morpholin-4-yl-4-(2-phenylethynyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde?
The InChIKey is QVCMBNFVIPKHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c25-24(26,27)18-7-4-8-19(15-18)28-22-20(16-32)21(10-9-17-5-2-1-3-6-17)29-23(30-22)31-11-13-33-14-12-31/h1-8,15-16H,11-14H2,(H,28,29,30).
What are the key properties of 2-morpholin-4-yl-4-(2-phenylethynyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde?
2-morpholin-4-yl-4-(2-phenylethynyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde has a molecular weight of 452.44 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-4-(2-phenylethynyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 102417261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).