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

C39H30FN3O3 — CID 174480910

IUPACethyl pyrimidine-5-carboxylate;4-[1-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-chrysen-4-yl]benzonitrile
SMILESCCOC(=O)c1cncnc1.Cc1cc2c3c(ccc2c2ccccc12)C(c1ccc(F)cc1)C(=O)CC3c1ccc(C#N)cc1
InChIInChI=1S/C32H22FNO.C7H8N2O2/c1-19-16-29-26(25-5-3-2-4-24(19)25)14-15-27-31(22-10-12-23(33)13-11-22)30(35)17-28(32(27)29)21-8-6-20(18-34)7-9-21;1-2-11-7(10)6-3-8-5-9-4-6/h2-16,28,31H,17H2,1H3;3-5H,2H2,1H3
InChIKeyLSQNFSSJWVNQHE-UHFFFAOYSA-N
MW607.69 g/mol
LogP8.20
Rot. Bonds4

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

ethyl pyrimidine-5-carboxylate;4-[1-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-chrysen-4-yl]benzonitrile (PubChem CID 174480910) has the molecular formula C39H30FN3O3 and a molecular weight of 607.69 g/mol. Its IUPAC name is ethyl pyrimidine-5-carboxylate;4-[1-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-chrysen-4-yl]benzonitrile.

Molecular Properties

Compound Nameethyl pyrimidine-5-carboxylate;4-[1-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-chrysen-4-yl]benzonitrile
PubChem CID174480910
Molecular FormulaC39H30FN3O3
Molecular Weight607.69 g/mol
Exact Mass607.23
IUPAC Nameethyl pyrimidine-5-carboxylate;4-[1-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-chrysen-4-yl]benzonitrile
SMILESCCOC(=O)c1cncnc1.Cc1cc2c3c(ccc2c2ccccc12)C(c1ccc(F)cc1)C(=O)CC3c1ccc(C#N)cc1
InChIInChI=1S/C32H22FNO.C7H8N2O2/c1-19-16-29-26(25-5-3-2-4-24(19)25)14-15-27-31(22-10-12-23(33)13-11-22)30(35)17-28(32(27)29)21-8-6-20(18-34)7-9-21;1-2-11-7(10)6-3-8-5-9-4-6/h2-16,28,31H,17H2,1H3;3-5H,2H2,1H3
InChIKeyLSQNFSSJWVNQHE-UHFFFAOYSA-N
XLogP8.20
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 174480914
CID 174480914
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

Frequently Asked Questions

What is the IUPAC name of ethyl pyrimidine-5-carboxylate;4-[1-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-chrysen-4-yl]benzonitrile?
The IUPAC name of ethyl pyrimidine-5-carboxylate;4-[1-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-chrysen-4-yl]benzonitrile (CID 174480910) is ethyl pyrimidine-5-carboxylate;4-[1-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-chrysen-4-yl]benzonitrile.
What is the SMILES notation for ethyl pyrimidine-5-carboxylate;4-[1-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-chrysen-4-yl]benzonitrile?
The canonical SMILES for ethyl pyrimidine-5-carboxylate;4-[1-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-chrysen-4-yl]benzonitrile is CCOC(=O)c1cncnc1.Cc1cc2c3c(ccc2c2ccccc12)C(c1ccc(F)cc1)C(=O)CC3c1ccc(C#N)cc1.
What is the InChIKey of ethyl pyrimidine-5-carboxylate;4-[1-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-chrysen-4-yl]benzonitrile?
The InChIKey is LSQNFSSJWVNQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22FNO.C7H8N2O2/c1-19-16-29-26(25-5-3-2-4-24(19)25)14-15-27-31(22-10-12-23(33)13-11-22)30(35)17-28(32(27)29)21-8-6-20(18-34)7-9-21;1-2-11-7(10)6-3-8-5-9-4-6/h2-16,28,31H,17H2,1H3;3-5H,2H2,1H3.
What are the key properties of ethyl pyrimidine-5-carboxylate;4-[1-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-chrysen-4-yl]benzonitrile?
ethyl pyrimidine-5-carboxylate;4-[1-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-chrysen-4-yl]benzonitrile has a molecular weight of 607.69 g/mol, XLogP of 8.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl pyrimidine-5-carboxylate;4-[1-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-chrysen-4-yl]benzonitrile is sourced from PubChem (CID 174480910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).