methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H20F2N2O4S — CID 9070110

IUPACmethyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(C)C)NC(=S)N[C@H]1c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C17H20F2N2O4S/c1-8(2)13-12(15(22)24-4)14(21-17(26)20-13)9-5-6-10(23-3)11(7-9)25-16(18)19/h5-8,14,16H,1-4H3,(H2,20,21,26)/t14-/m0/s1
InChIKeyOISCTPVEKVYVBT-AWEZNQCLSA-N
MW386.42 g/mol
LogP2.90
Rot. Bonds6

About methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 9070110) has the molecular formula C17H20F2N2O4S and a molecular weight of 386.42 g/mol. Its IUPAC name is methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID9070110
Molecular FormulaC17H20F2N2O4S
Molecular Weight386.42 g/mol
Exact Mass386.11
IUPAC Namemethyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(C)C)NC(=S)N[C@H]1c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C17H20F2N2O4S/c1-8(2)13-12(15(22)24-4)14(21-17(26)20-13)9-5-6-10(23-3)11(7-9)25-16(18)19/h5-8,14,16H,1-4H3,(H2,20,21,26)/t14-/m0/s1
InChIKeyOISCTPVEKVYVBT-AWEZNQCLSA-N
XLogP2.90
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9070053
methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871493
methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810970
2-methoxyethyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8872034
methyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-3-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502474
(4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41056818
methyl (4R)-4-(3-methoxy-4-methylsulfanylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 94800933
methyl (6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25352996
methyl 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845663
methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2914178
methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25354816
2-methoxyethyl (6S)-6-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8864503

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 9070110) is methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C(C)C)NC(=S)N[C@H]1c1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OISCTPVEKVYVBT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20F2N2O4S/c1-8(2)13-12(15(22)24-4)14(21-17(26)20-13)9-5-6-10(23-3)11(7-9)25-16(18)19/h5-8,14,16H,1-4H3,(H2,20,21,26)/t14-/m0/s1.
What are the key properties of methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 386.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 9070110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).