2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H18ClFN2O2S — CID 7973587

IUPAC2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)[C@H](c2c(F)cccc2Cl)NC(=S)N1
InChIInChI=1S/C16H18ClFN2O2S/c1-8(2)7-22-15(21)12-9(3)19-16(23)20-14(12)13-10(17)5-4-6-11(13)18/h4-6,8,14H,7H2,1-3H3,(H2,19,20,23)/t14-/m1/s1
InChIKeyMQUCAMOTZMXXRD-CQSZACIVSA-N
MW356.85 g/mol
LogP3.47
Rot. Bonds4

About 2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7973587) has the molecular formula C16H18ClFN2O2S and a molecular weight of 356.85 g/mol. Its IUPAC name is 2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7973587
Molecular FormulaC16H18ClFN2O2S
Molecular Weight356.85 g/mol
Exact Mass356.08
IUPAC Name2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)[C@H](c2c(F)cccc2Cl)NC(=S)N1
InChIInChI=1S/C16H18ClFN2O2S/c1-8(2)7-22-15(21)12-9(3)19-16(23)20-14(12)13-10(17)5-4-6-11(13)18/h4-6,8,14H,7H2,1-3H3,(H2,19,20,23)/t14-/m1/s1
InChIKeyMQUCAMOTZMXXRD-CQSZACIVSA-N
XLogP3.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973617
2-methylpropyl 4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4157292
2-methylpropyl 4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4108549
2-methylpropyl (4R)-4-(2,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973603
2-methoxyethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7959814
ethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651543
2-methylpropyl (4R)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7053000
propan-2-yl (4R)-4-(2,6-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7832282
2-methylpropyl (4S)-4-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8872341
methyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803219
2-methylpropyl (4S)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7819283
2-methylpropyl (4R)-6-methyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651639

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7973587) is 2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCC(C)C)[C@H](c2c(F)cccc2Cl)NC(=S)N1.
What is the InChIKey of 2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MQUCAMOTZMXXRD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18ClFN2O2S/c1-8(2)7-22-15(21)12-9(3)19-16(23)20-14(12)13-10(17)5-4-6-11(13)18/h4-6,8,14H,7H2,1-3H3,(H2,19,20,23)/t14-/m1/s1.
What are the key properties of 2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 356.85 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7973587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).