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

C18H24N4O3S — CID 7216292

IUPACmethyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCNC(=O)Nc1ccc([C@H]2NC(=S)N(CC)C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C18H24N4O3S/c1-5-19-17(24)20-13-9-7-12(8-10-13)15-14(16(23)25-4)11(3)22(6-2)18(26)21-15/h7-10,15H,5-6H2,1-4H3,(H,21,26)(H2,19,20,24)/t15-/m1/s1
InChIKeyGBAOTVYKHVTNDC-OAHLLOKOSA-N
MW376.48 g/mol
LogP2.53
Rot. Bonds5

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

methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 7216292) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID7216292
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Namemethyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCNC(=O)Nc1ccc([C@H]2NC(=S)N(CC)C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C18H24N4O3S/c1-5-19-17(24)20-13-9-7-12(8-10-13)15-14(16(23)25-4)11(3)22(6-2)18(26)21-15/h7-10,15H,5-6H2,1-4H3,(H,21,26)(H2,19,20,24)/t15-/m1/s1
InChIKeyGBAOTVYKHVTNDC-OAHLLOKOSA-N
XLogP2.53
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4044798
2-methylpropyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7331218
methyl (6R)-3-ethyl-4-methyl-6-[4-(3-methylbutanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7429294
methyl 3-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5126096
methyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518041
methyl (6S)-6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518045
ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4005428
methyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4660269
ethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7218815
methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7413693
methyl 3-ethyl-6-[3-(ethylcarbamoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753556
ethyl (6R)-6-[4-(dimethylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7328998

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 7216292) is methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCNC(=O)Nc1ccc([C@H]2NC(=S)N(CC)C(C)=C2C(=O)OC)cc1.
What is the InChIKey of methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is GBAOTVYKHVTNDC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-5-19-17(24)20-13-9-7-12(8-10-13)15-14(16(23)25-4)11(3)22(6-2)18(26)21-15/h7-10,15H,5-6H2,1-4H3,(H,21,26)(H2,19,20,24)/t15-/m1/s1.
What are the key properties of methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 376.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 7216292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).