methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C21H22N4O3S — CID 42763396

IUPACmethyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C21H22N4O3S/c1-13-17(19(26)28-3)18(24-21(29)25(13)2)14-8-7-11-16(12-14)23-20(27)22-15-9-5-4-6-10-15/h4-12,18H,1-3H3,(H,24,29)(H2,22,23,27)
InChIKeyRHTJAYKQRQOLFX-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.64
Rot. Bonds4

About methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42763396) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42763396
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Namemethyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C21H22N4O3S/c1-13-17(19(26)28-3)18(24-21(29)25(13)2)14-8-7-11-16(12-14)23-20(27)22-15-9-5-4-6-10-15/h4-12,18H,1-3H3,(H,24,29)(H2,22,23,27)
InChIKeyRHTJAYKQRQOLFX-UHFFFAOYSA-N
XLogP3.64
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3929938
2-methoxyethyl (6S)-6-[3-[(3-fluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518054
2-methoxyethyl 6-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763392
2-methoxyethyl 6-[3-[(4-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3400018
2-methoxyethyl 3,4-dimethyl-6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763393
ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4648540
propan-2-yl 6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4044869
2-methoxyethyl 6-[3-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3257343
methyl (6R)-3,4-dimethyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517985
ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4006461
methyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3946117
methyl 3,4-dimethyl-2-sulfanylidene-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42763368

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 42763396) is methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)Nc2ccccc2)c1.
What is the InChIKey of methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is RHTJAYKQRQOLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13-17(19(26)28-3)18(24-21(29)25(13)2)14-8-7-11-16(12-14)23-20(27)22-15-9-5-4-6-10-15/h4-12,18H,1-3H3,(H,24,29)(H2,22,23,27).
What are the key properties of methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42763396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).