methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C20H26ClN3O3S — CID 46120233

IUPACmethyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)NC(c2cccc(NC(=O)C(C)(C)CCl)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C20H26ClN3O3S/c1-6-24-12(2)15(17(25)27-5)16(23-19(24)28)13-8-7-9-14(10-13)22-18(26)20(3,4)11-21/h7-10,16H,6,11H2,1-5H3,(H,22,26)(H,23,28)
InChIKeyRASZOPPIPKBSKT-UHFFFAOYSA-N
MW423.97 g/mol
LogP3.59
Rot. Bonds6

About methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 46120233) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID46120233
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC Namemethyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)NC(c2cccc(NC(=O)C(C)(C)CCl)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C20H26ClN3O3S/c1-6-24-12(2)15(17(25)27-5)16(23-19(24)28)13-8-7-9-14(10-13)22-18(26)20(3,4)11-21/h7-10,16H,6,11H2,1-5H3,(H,22,26)(H,23,28)
InChIKeyRASZOPPIPKBSKT-UHFFFAOYSA-N
XLogP3.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4297421
methyl (6R)-3-ethyl-6-[3-[(4-ethylbenzoyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101715
propan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517791
methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7413693
methyl (6R)-3-ethyl-6-[3-[[(2S)-2-ethylhexanoyl]amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101712
2-methylpropyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763355
methyl 3-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5126096
ethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3902073
methyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753539
ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763376
2-methylpropyl (6S)-3-ethyl-4-methyl-6-[3-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7236926
methyl 3-ethyl-6-[3-(ethylcarbamoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753556

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 46120233) is methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)NC(c2cccc(NC(=O)C(C)(C)CCl)c2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is RASZOPPIPKBSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3S/c1-6-24-12(2)15(17(25)27-5)16(23-19(24)28)13-8-7-9-14(10-13)22-18(26)20(3,4)11-21/h7-10,16H,6,11H2,1-5H3,(H,22,26)(H,23,28).
What are the key properties of methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 423.97 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 46120233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).