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

C20H16ClF4N3O — CID 24804622

IUPAC(4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCCNC(=O)C1=C(C)NC(c2c(F)cc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C20H16ClF4N3O/c1-3-26-20(29)16-9(2)27-19(17-14(24)7-11(23)8-15(17)25)28-18(16)12-5-4-10(22)6-13(12)21/h4-8,18H,3H2,1-2H3,(H,26,29)(H,27,28)/t18-/m0/s1
InChIKeyKGFQMIKKSBQQHI-SFHVURJKSA-N
MW425.81 g/mol
LogP4.40
Rot. Bonds4

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

(4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 24804622) has the molecular formula C20H16ClF4N3O and a molecular weight of 425.81 g/mol. Its IUPAC name is (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID24804622
Molecular FormulaC20H16ClF4N3O
Molecular Weight425.81 g/mol
Exact Mass425.09
IUPAC Name(4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCCNC(=O)C1=C(C)NC(c2c(F)cc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C20H16ClF4N3O/c1-3-26-20(29)16-9(2)27-19(17-14(24)7-11(23)8-15(17)25)28-18(16)12-5-4-10(22)6-13(12)21/h4-8,18H,3H2,1-2H3,(H,26,29)(H,27,28)/t18-/m0/s1
InChIKeyKGFQMIKKSBQQHI-SFHVURJKSA-N
XLogP4.40
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.81
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4526204
6-[(2-Chloro-4-fluorophenyl)methyl]-7-hydroxy-5-methyl-N-(2-phenylethyl)pyrazolo[1,5-A]pyrimidine-3-carboxamide
CID 15988881
4-(2-chloro-6-fluorophenyl)-N,N-diethyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2938693
N-[(2-Chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-7-hydroxy-5-methylpyrazolo[1,5-A]pyrimidine-3-carboxamide
CID 15988879
6-[(2-Chloro-4-fluorophenyl)methyl]-7-hydroxy-5-methyl-N-[(4-methylphenyl)methyl]pyrazolo[1,5-A]pyrimidine-3-carboxamide
CID 15988883
4-(2-Chloro-4-fluorophenyl)-7,7-dimethyl-2-(2,4,6-trifluorophenyl)-1,4,6,8-tetrahydroquinazolin-5-one
CID 25030526
4-(2-chloro-4-fluorophenyl)-2-(2,4,6-trifluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 25030525
N-[(2-Chlorophenyl)methyl]-6-[(2-fluorophenyl)methyl]-7-hydroxy-5-methylpyrazolo[1,5-A]pyrimidine-3-carboxamide
CID 15999600
6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclohexyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122174711
6-(3-Chlorobenzoyl)-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136231311
7-[2-(2-Chloro-6-fluorophenyl)acetyl]-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136251475
6-[(2-Chloro-4-fluorophenyl)methyl]-7-hydroxy-5-methyl-N-[2-(4-methylphenyl)ethyl]pyrazolo[1,5-A]pyrimidine-3-carboxamide
CID 5051328

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide (CID 24804622) is (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide is CCNC(=O)C1=C(C)NC(c2c(F)cc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is KGFQMIKKSBQQHI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H16ClF4N3O/c1-3-26-20(29)16-9(2)27-19(17-14(24)7-11(23)8-15(17)25)28-18(16)12-5-4-10(22)6-13(12)21/h4-8,18H,3H2,1-2H3,(H,26,29)(H,27,28)/t18-/m0/s1.
What are the key properties of (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide?
(4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 425.81 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 24804622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).