methyl (6R)-3-ethyl-6-[3-[[(2S)-2-ethylhexanoyl]amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C23H33N3O3S — CID 93101712

IUPACmethyl (6R)-3-ethyl-6-[3-[[(2S)-2-ethylhexanoyl]amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCC[C@H](CC)C(=O)Nc1cccc([C@H]2NC(=S)N(CC)C(C)=C2C(=O)OC)c1
InChIInChI=1S/C23H33N3O3S/c1-6-9-11-16(7-2)21(27)24-18-13-10-12-17(14-18)20-19(22(28)29-5)15(4)26(8-3)23(30)25-20/h10,12-14,16,20H,6-9,11H2,1-5H3,(H,24,27)(H,25,30)/t16-,20+/m0/s1
InChIKeyLNTOKZYNPNNIHO-OXJNMPFZSA-N
MW431.60 g/mol
LogP4.54
Rot. Bonds9

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

methyl (6R)-3-ethyl-6-[3-[[(2S)-2-ethylhexanoyl]amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93101712) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is methyl (6R)-3-ethyl-6-[3-[[(2S)-2-ethylhexanoyl]amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-ethyl-6-[3-[[(2S)-2-ethylhexanoyl]amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93101712
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Namemethyl (6R)-3-ethyl-6-[3-[[(2S)-2-ethylhexanoyl]amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCC[C@H](CC)C(=O)Nc1cccc([C@H]2NC(=S)N(CC)C(C)=C2C(=O)OC)c1
InChIInChI=1S/C23H33N3O3S/c1-6-9-11-16(7-2)21(27)24-18-13-10-12-17(14-18)20-19(22(28)29-5)15(4)26(8-3)23(30)25-20/h10,12-14,16,20H,6-9,11H2,1-5H3,(H,24,27)(H,25,30)/t16-,20+/m0/s1
InChIKeyLNTOKZYNPNNIHO-OXJNMPFZSA-N
XLogP4.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7413693
methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 46120233
methyl (6R)-3-ethyl-6-[3-[(4-ethylbenzoyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101715
methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42756645
ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4297421
methyl 3-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5126096
2-methylpropyl (6S)-3-ethyl-4-methyl-6-[3-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7236926
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
2-methylpropyl 3-ethyl-4-methyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3943532
ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763376
methyl 3-butyl-6-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42756649

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-ethyl-6-[3-[[(2S)-2-ethylhexanoyl]amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-3-ethyl-6-[3-[[(2S)-2-ethylhexanoyl]amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 93101712) is methyl (6R)-3-ethyl-6-[3-[[(2S)-2-ethylhexanoyl]amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-3-ethyl-6-[3-[[(2S)-2-ethylhexanoyl]amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-3-ethyl-6-[3-[[(2S)-2-ethylhexanoyl]amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCCC[C@H](CC)C(=O)Nc1cccc([C@H]2NC(=S)N(CC)C(C)=C2C(=O)OC)c1.
What is the InChIKey of methyl (6R)-3-ethyl-6-[3-[[(2S)-2-ethylhexanoyl]amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LNTOKZYNPNNIHO-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-6-9-11-16(7-2)21(27)24-18-13-10-12-17(14-18)20-19(22(28)29-5)15(4)26(8-3)23(30)25-20/h10,12-14,16,20H,6-9,11H2,1-5H3,(H,24,27)(H,25,30)/t16-,20+/m0/s1.
What are the key properties of methyl (6R)-3-ethyl-6-[3-[[(2S)-2-ethylhexanoyl]amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-3-ethyl-6-[3-[[(2S)-2-ethylhexanoyl]amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 431.60 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-ethyl-6-[3-[[(2S)-2-ethylhexanoyl]amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93101712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).