2-hydroxyethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile

C40H30F3N3O4 — CID 175243543

IUPAC2-hydroxyethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile
SMILESCc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(C#N)cc1.O=C(OCCO)c1cncnc1
InChIInChI=1S/C33H22F3NO.C7H8N2O3/c1-19-15-29-26(25-8-3-2-7-24(19)25)13-14-27-31(22-5-4-6-23(16-22)33(34,35)36)30(38)17-28(32(27)29)21-11-9-20(18-37)10-12-21;10-1-2-12-7(11)6-3-8-5-9-4-6/h2-16,28,31H,17H2,1H3;3-5,10H,1-2H2
InChIKeyWNOGWLVRORVGRU-UHFFFAOYSA-N
MW673.69 g/mol
LogP8.05
Rot. Bonds5

About 2-hydroxyethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile

2-hydroxyethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile (PubChem CID 175243543) has the molecular formula C40H30F3N3O4 and a molecular weight of 673.69 g/mol. Its IUPAC name is 2-hydroxyethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile.

Molecular Properties

Compound Name2-hydroxyethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile
PubChem CID175243543
Molecular FormulaC40H30F3N3O4
Molecular Weight673.69 g/mol
Exact Mass673.22
IUPAC Name2-hydroxyethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile
SMILESCc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(C#N)cc1.O=C(OCCO)c1cncnc1
InChIInChI=1S/C33H22F3NO.C7H8N2O3/c1-19-15-29-26(25-8-3-2-7-24(19)25)13-14-27-31(22-5-4-6-23(16-22)33(34,35)36)30(38)17-28(32(27)29)21-11-9-20(18-37)10-12-21;10-1-2-12-7(11)6-3-8-5-9-4-6/h2-16,28,31H,17H2,1H3;3-5,10H,1-2H2
InChIKeyWNOGWLVRORVGRU-UHFFFAOYSA-N
XLogP8.05
TPSA113.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.69
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 174480908
CID 174480908
CID 174480920
CID 174480920
CID 174480930
CID 174480930
CID 174480998
CID 174480998
CID 174494141
CID 174494141
CID 174494177
CID 174494177
CID 174494205
CID 174494205
CID 174494213
CID 174494213
CID 174494254
CID 174494254
CID 174494268
CID 174494268
CID 175243471
CID 175243471
CID 175243596
CID 175243596

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile?
The IUPAC name of 2-hydroxyethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile (CID 175243543) is 2-hydroxyethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile.
What is the SMILES notation for 2-hydroxyethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile?
The canonical SMILES for 2-hydroxyethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile is Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(C#N)cc1.O=C(OCCO)c1cncnc1.
What is the InChIKey of 2-hydroxyethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile?
The InChIKey is WNOGWLVRORVGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3NO.C7H8N2O3/c1-19-15-29-26(25-8-3-2-7-24(19)25)13-14-27-31(22-5-4-6-23(16-22)33(34,35)36)30(38)17-28(32(27)29)21-11-9-20(18-37)10-12-21;10-1-2-12-7(11)6-3-8-5-9-4-6/h2-16,28,31H,17H2,1H3;3-5,10H,1-2H2.
What are the key properties of 2-hydroxyethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile?
2-hydroxyethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile has a molecular weight of 673.69 g/mol, XLogP of 8.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl pyrimidine-5-carboxylate;4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile is sourced from PubChem (CID 175243543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).