(3-cyanophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H21ClFN3O3 — CID 68847721

IUPAC(3-cyanophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESN#Cc1cccc(COC(=O)C2=C(CCc3cccc(Cl)c3)NC(=O)NC2c2cccc(F)c2)c1
InChIInChI=1S/C27H21ClFN3O3/c28-21-8-2-4-17(13-21)10-11-23-24(26(33)35-16-19-6-1-5-18(12-19)15-30)25(32-27(34)31-23)20-7-3-9-22(29)14-20/h1-9,12-14,25H,10-11,16H2,(H2,31,32,34)
InChIKeyNKLANUQUKYTQEW-UHFFFAOYSA-N
MW489.93 g/mol
LogP5.33
Rot. Bonds7

About (3-cyanophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

(3-cyanophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 68847721) has the molecular formula C27H21ClFN3O3 and a molecular weight of 489.93 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID68847721
Molecular FormulaC27H21ClFN3O3
Molecular Weight489.93 g/mol
Exact Mass489.13
IUPAC Name(3-cyanophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESN#Cc1cccc(COC(=O)C2=C(CCc3cccc(Cl)c3)NC(=O)NC2c2cccc(F)c2)c1
InChIInChI=1S/C27H21ClFN3O3/c28-21-8-2-4-17(13-21)10-11-23-24(26(33)35-16-19-6-1-5-18(12-19)15-30)25(32-27(34)31-23)20-7-3-9-22(29)14-20/h1-9,12-14,25H,10-11,16H2,(H2,31,32,34)
InChIKeyNKLANUQUKYTQEW-UHFFFAOYSA-N
XLogP5.33
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (3-cyanophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 68847721) is (3-cyanophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (3-cyanophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (3-cyanophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is N#Cc1cccc(COC(=O)C2=C(CCc3cccc(Cl)c3)NC(=O)NC2c2cccc(F)c2)c1.
What is the InChIKey of (3-cyanophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NKLANUQUKYTQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O3/c28-21-8-2-4-17(13-21)10-11-23-24(26(33)35-16-19-6-1-5-18(12-19)15-30)25(32-27(34)31-23)20-7-3-9-22(29)14-20/h1-9,12-14,25H,10-11,16H2,(H2,31,32,34).
What are the key properties of (3-cyanophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(3-cyanophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 489.93 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 68847721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).