methyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H22N2O4S — CID 40604082

IUPACmethyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCC(C)C)c(O)c1
InChIInChI=1S/C17H22N2O4S/c1-9(2)8-23-13-6-5-11(7-12(13)20)15-14(16(21)22-4)10(3)18-17(24)19-15/h5-7,9,15,20H,8H2,1-4H3,(H2,18,19,24)/t15-/m1/s1
InChIKeyGDRPZFREKLEHAR-OAHLLOKOSA-N
MW350.44 g/mol
LogP2.39
Rot. Bonds5

About methyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 40604082) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID40604082
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namemethyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCC(C)C)c(O)c1
InChIInChI=1S/C17H22N2O4S/c1-9(2)8-23-13-6-5-11(7-12(13)20)15-14(16(21)22-4)10(3)18-17(24)19-15/h5-7,9,15,20H,8H2,1-4H3,(H2,18,19,24)/t15-/m1/s1
InChIKeyGDRPZFREKLEHAR-OAHLLOKOSA-N
XLogP2.39
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2914178
methyl (4R)-4-(3-methoxy-4-methylsulfanylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 94800933
methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871493
2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3706480
2-[2-ethoxy-4-[(4R)-5-methoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetic acid
CID 1308433
methyl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7858845
ethyl (4R)-6-methyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 851042
ethyl (4S)-6-methyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 851041
N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2917827
2-methylpropyl (4S)-4-(3-ethoxy-4-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35576116
methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803208
2-methylpropyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45155018

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 40604082) is methyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCC(C)C)c(O)c1.
What is the InChIKey of methyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GDRPZFREKLEHAR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-9(2)8-23-13-6-5-11(7-12(13)20)15-14(16(21)22-4)10(3)18-17(24)19-15/h5-7,9,15,20H,8H2,1-4H3,(H2,18,19,24)/t15-/m1/s1.
What are the key properties of methyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 40604082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).