4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide

C26H20ClF4N3O — CID 72526881

IUPAC4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NC(C)c2ccccc2)C(c2ccc(F)cc2Cl)N=C(c2c(F)cc(F)cc2F)N1
InChIInChI=1S/C26H20ClF4N3O/c1-13(15-6-4-3-5-7-15)33-26(35)22-14(2)32-25(23-20(30)11-17(29)12-21(23)31)34-24(22)18-9-8-16(28)10-19(18)27/h3-13,24H,1-2H3,(H,32,34)(H,33,35)
InChIKeyCRRZURJGUIXNLM-UHFFFAOYSA-N
MW501.91 g/mol
LogP6.14
Rot. Bonds5

About 4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide

4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 72526881) has the molecular formula C26H20ClF4N3O and a molecular weight of 501.91 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID72526881
Molecular FormulaC26H20ClF4N3O
Molecular Weight501.91 g/mol
Exact Mass501.12
IUPAC Name4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NC(C)c2ccccc2)C(c2ccc(F)cc2Cl)N=C(c2c(F)cc(F)cc2F)N1
InChIInChI=1S/C26H20ClF4N3O/c1-13(15-6-4-3-5-7-15)33-26(35)22-14(2)32-25(23-20(30)11-17(29)12-21(23)31)34-24(22)18-9-8-16(28)10-19(18)27/h3-13,24H,1-2H3,(H,32,34)(H,33,35)
InChIKeyCRRZURJGUIXNLM-UHFFFAOYSA-N
XLogP6.14
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.91
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide (CID 72526881) is 4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NC(C)c2ccccc2)C(c2ccc(F)cc2Cl)N=C(c2c(F)cc(F)cc2F)N1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is CRRZURJGUIXNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4N3O/c1-13(15-6-4-3-5-7-15)33-26(35)22-14(2)32-25(23-20(30)11-17(29)12-21(23)31)34-24(22)18-9-8-16(28)10-19(18)27/h3-13,24H,1-2H3,(H,32,34)(H,33,35).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide?
4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 501.91 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 72526881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).