(4R)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide

C22H22F3N3O4 — CID 41114807

IUPAC(4R)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)cc1OC
InChIInChI=1S/C22H22F3N3O4/c1-4-32-16-10-9-13(11-17(16)31-3)19-18(12(2)26-21(30)28-19)20(29)27-15-8-6-5-7-14(15)22(23,24)25/h5-11,19H,4H2,1-3H3,(H,27,29)(H2,26,28,30)/t19-/m1/s1
InChIKeyRJJUGQGPLNCHHX-LJQANCHMSA-N
MW449.43 g/mol
LogP4.38
Rot. Bonds6

About (4R)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 41114807) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is (4R)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID41114807
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name(4R)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)cc1OC
InChIInChI=1S/C22H22F3N3O4/c1-4-32-16-10-9-13(11-17(16)31-3)19-18(12(2)26-21(30)28-19)20(29)27-15-8-6-5-7-14(15)22(23,24)25/h5-11,19H,4H2,1-3H3,(H,27,29)(H2,26,28,30)/t19-/m1/s1
InChIKeyRJJUGQGPLNCHHX-LJQANCHMSA-N
XLogP4.38
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-N-(2,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40840401
(4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7734081
(4S)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989698
(4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41114796
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803073
(4R)-N-(2,5-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1158898
4-(3-methoxy-4-methylphenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23825573
(4R)-6-methyl-2-oxo-N,4-bis[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41132844
(4S)-N-(2-ethoxyphenyl)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40567086
(4R)-4-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-N-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1302475
(4R)-4-(3-bromophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 34887737
4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4770389

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 41114807) is (4R)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)cc1OC.
What is the InChIKey of (4R)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is RJJUGQGPLNCHHX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-4-32-16-10-9-13(11-17(16)31-3)19-18(12(2)26-21(30)28-19)20(29)27-15-8-6-5-7-14(15)22(23,24)25/h5-11,19H,4H2,1-3H3,(H,27,29)(H2,26,28,30)/t19-/m1/s1.
What are the key properties of (4R)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 449.43 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 41114807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).