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

C18H24N4O3S — CID 7218815

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

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

ethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 7218815) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is ethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID7218815
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Nameethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCNC(=O)Nc1ccc([C@H]2NC(=S)N(C)C(C)=C2C(=O)OCC)cc1
InChIInChI=1S/C18H24N4O3S/c1-5-19-17(24)20-13-9-7-12(8-10-13)15-14(16(23)25-6-2)11(3)22(4)18(26)21-15/h7-10,15H,5-6H2,1-4H3,(H,21,26)(H2,19,20,24)/t15-/m1/s1
InChIKeyXDLCZMKWPHPRNO-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 ethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 812811
ethyl 3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4044798
ethyl 6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42663300
2-methylpropyl 6-[4-(butylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4656390
ethyl 3,4-dimethyl-2-sulfanylidene-6-[4-(tetradecanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 4290828
ethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4647015
ethyl (6S)-6-[4-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517911
methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7216292
2-methylpropyl (6S)-3,4-dimethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101732
ethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4665410
2-methoxyethyl 3,4-dimethyl-6-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3557202
2-methylpropyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7331218

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 7218815) is ethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCNC(=O)Nc1ccc([C@H]2NC(=S)N(C)C(C)=C2C(=O)OCC)cc1.
What is the InChIKey of ethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XDLCZMKWPHPRNO-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)25-6-2)11(3)22(4)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 ethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-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 ethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 7218815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).