(4S)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C18H22ClF2N3O4 — CID 8810994

IUPAC(4S)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Cl)c(OC(F)F)c(OC)c1
InChIInChI=1S/C18H22ClF2N3O4/c1-5-24(6-2)16(25)13-9(3)22-18(26)23-14(13)10-7-11(19)15(28-17(20)21)12(8-10)27-4/h7-8,14,17H,5-6H2,1-4H3,(H2,22,23,26)/t14-/m0/s1
InChIKeyFDJAGFPYGPLQLI-AWEZNQCLSA-N
MW417.84 g/mol
LogP3.45
Rot. Bonds7

About (4S)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 8810994) has the molecular formula C18H22ClF2N3O4 and a molecular weight of 417.84 g/mol. Its IUPAC name is (4S)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID8810994
Molecular FormulaC18H22ClF2N3O4
Molecular Weight417.84 g/mol
Exact Mass417.13
IUPAC Name(4S)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Cl)c(OC(F)F)c(OC)c1
InChIInChI=1S/C18H22ClF2N3O4/c1-5-24(6-2)16(25)13-9(3)22-18(26)23-14(13)10-7-11(19)15(28-17(20)21)12(8-10)27-4/h7-8,14,17H,5-6H2,1-4H3,(H2,22,23,26)/t14-/m0/s1
InChIKeyFDJAGFPYGPLQLI-AWEZNQCLSA-N
XLogP3.45
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide with MolForge

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Related Compounds

2-[4-(5-Acetyl-2-oxo-6-phenyl-1,2,3,4-tetrahydro-4-pyrimidinyl)-2-chloro-6-methoxyphenoxy]acetic acid
CID 2943284
2-Ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3115015
[1-(2-Chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea
CID 42938807
Cyclohexylmethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854445
Ethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2896079
2-Propoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2917288
Methyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2940776
N-benzyl-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2962569
Cyclohexyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3122679
[4-(5-Acetyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidin-4-yl)-2-chloro-6-ethoxy-phenoxy]-acetic acid
CID 3152729
3-[1-(3-chloro-4,5-dimethoxybenzyl)piperidin-4-yl]-N-cyclopropylpropanamide
CID 23723807
Pentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2864425

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 8810994) is (4S)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCN(CC)C(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Cl)c(OC(F)F)c(OC)c1.
What is the InChIKey of (4S)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is FDJAGFPYGPLQLI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22ClF2N3O4/c1-5-24(6-2)16(25)13-9(3)22-18(26)23-14(13)10-7-11(19)15(28-17(20)21)12(8-10)27-4/h7-8,14,17H,5-6H2,1-4H3,(H2,22,23,26)/t14-/m0/s1.
What are the key properties of (4S)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 417.84 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 8810994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).