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

C22H30ClN3O3S — CID 42763355

IUPAC2-methylpropyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccc(NC(=O)C(C)(C)CCl)c2)NC(=S)N1C
InChIInChI=1S/C22H30ClN3O3S/c1-13(2)11-29-19(27)17-14(3)26(6)21(30)25-18(17)15-8-7-9-16(10-15)24-20(28)22(4,5)12-23/h7-10,13,18H,11-12H2,1-6H3,(H,24,28)(H,25,30)
InChIKeyYGPIXKMUGOSAES-UHFFFAOYSA-N
MW452.02 g/mol
LogP4.22
Rot. Bonds7

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

2-methylpropyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42763355) has the molecular formula C22H30ClN3O3S and a molecular weight of 452.02 g/mol. Its IUPAC name is 2-methylpropyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42763355
Molecular FormulaC22H30ClN3O3S
Molecular Weight452.02 g/mol
Exact Mass451.17
IUPAC Name2-methylpropyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccc(NC(=O)C(C)(C)CCl)c2)NC(=S)N1C
InChIInChI=1S/C22H30ClN3O3S/c1-13(2)11-29-19(27)17-14(3)26(6)21(30)25-18(17)15-8-7-9-16(10-15)24-20(28)22(4,5)12-23/h7-10,13,18H,11-12H2,1-6H3,(H,24,28)(H,25,30)
InChIKeyYGPIXKMUGOSAES-UHFFFAOYSA-N
XLogP4.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.02
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 6-(3-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3930427
2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4027356
2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7260725
2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101689
2-methylpropyl 6-[3-(hexanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3885668
2-methylpropyl 6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763381
methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 46120233
2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7288472
ethyl 6-[3-(cyclopropanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763347
2-methylpropyl (6S)-3-ethyl-4-methyl-6-[3-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7236926
2-methylpropyl 3-ethyl-4-methyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3943532
2-methylpropyl (6S)-3,4-dimethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101732

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 42763355) is 2-methylpropyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2cccc(NC(=O)C(C)(C)CCl)c2)NC(=S)N1C.
What is the InChIKey of 2-methylpropyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YGPIXKMUGOSAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O3S/c1-13(2)11-29-19(27)17-14(3)26(6)21(30)25-18(17)15-8-7-9-16(10-15)24-20(28)22(4,5)12-23/h7-10,13,18H,11-12H2,1-6H3,(H,24,28)(H,25,30).
What are the key properties of 2-methylpropyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
2-methylpropyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 452.02 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42763355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).