3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H20Cl2N2O3 — CID 1355681

IUPAC3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCC(C)C)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C17H20Cl2N2O3/c1-9(2)6-7-24-16(22)14-10(3)20-17(23)21-15(14)11-4-5-12(18)13(19)8-11/h4-5,8-9,15H,6-7H2,1-3H3,(H2,20,21,23)/t15-/m0/s1
InChIKeyWSFQQTJSUZONKP-HNNXBMFYSA-N
MW371.26 g/mol
LogP4.21
Rot. Bonds5

About 3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1355681) has the molecular formula C17H20Cl2N2O3 and a molecular weight of 371.26 g/mol. Its IUPAC name is 3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1355681
Molecular FormulaC17H20Cl2N2O3
Molecular Weight371.26 g/mol
Exact Mass370.09
IUPAC Name3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCC(C)C)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C17H20Cl2N2O3/c1-9(2)6-7-24-16(22)14-10(3)20-17(23)21-15(14)11-4-5-12(18)13(19)8-11/h4-5,8-9,15H,6-7H2,1-3H3,(H2,20,21,23)/t15-/m0/s1
InChIKeyWSFQQTJSUZONKP-HNNXBMFYSA-N
XLogP4.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7125087
propan-2-yl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 678069
3-methylbutyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103243
4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 4753404
propyl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843867
2-propan-2-yloxyethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102947
(4-methylcyclohexyl) (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1105199
2-methylpropyl 4-[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847582
2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4171485
propyl 4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847542
[(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11875581
2-methoxyethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7111647

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1355681) is 3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCCC(C)C)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1.
What is the InChIKey of 3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WSFQQTJSUZONKP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O3/c1-9(2)6-7-24-16(22)14-10(3)20-17(23)21-15(14)11-4-5-12(18)13(19)8-11/h4-5,8-9,15H,6-7H2,1-3H3,(H2,20,21,23)/t15-/m0/s1.
What are the key properties of 3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 371.26 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1355681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).