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

C20H28N4O3S — CID 3475189

IUPAC2-methylpropyl 6-[4-(dimethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(NC(=O)N(C)C)cc2)NC(=S)N1C
InChIInChI=1S/C20H28N4O3S/c1-12(2)11-27-18(25)16-13(3)24(6)20(28)22-17(16)14-7-9-15(10-8-14)21-19(26)23(4)5/h7-10,12,17H,11H2,1-6H3,(H,21,26)(H,22,28)
InChIKeyHFHRYHJVNOEBII-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.11
Rot. Bonds5

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

2-methylpropyl 6-[4-(dimethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3475189) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-methylpropyl 6-[4-(dimethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-[4-(dimethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3475189
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name2-methylpropyl 6-[4-(dimethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(NC(=O)N(C)C)cc2)NC(=S)N1C
InChIInChI=1S/C20H28N4O3S/c1-12(2)11-27-18(25)16-13(3)24(6)20(28)22-17(16)14-7-9-15(10-8-14)21-19(26)23(4)5/h7-10,12,17H,11H2,1-6H3,(H,21,26)(H,22,28)
InChIKeyHFHRYHJVNOEBII-UHFFFAOYSA-N
XLogP3.11
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.11
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

2-methylpropyl (6S)-3,4-dimethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101732
2-methylpropyl 6-[4-(cyclobutanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3882194
2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5154620
2-methylpropyl 6-[4-(butylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4656390
2-methylpropyl 6-[4-(benzylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3925497
2-methylpropyl 3,4-dimethyl-2-sulfanylidene-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3916694
2-methylpropyl 6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763381
2-methylpropyl 6-(3-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3930427
ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 812811
2-methylpropyl 6-[4-[(2,4-dimethoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3556445
2-methylpropyl 6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3311993
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 2-methylpropyl 6-[4-(dimethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 6-[4-(dimethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 3475189) is 2-methylpropyl 6-[4-(dimethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-[4-(dimethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 6-[4-(dimethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccc(NC(=O)N(C)C)cc2)NC(=S)N1C.
What is the InChIKey of 2-methylpropyl 6-[4-(dimethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HFHRYHJVNOEBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-12(2)11-27-18(25)16-13(3)24(6)20(28)22-17(16)14-7-9-15(10-8-14)21-19(26)23(4)5/h7-10,12,17H,11H2,1-6H3,(H,21,26)(H,22,28).
What are the key properties of 2-methylpropyl 6-[4-(dimethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
2-methylpropyl 6-[4-(dimethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 404.54 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-[4-(dimethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3475189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).