methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H22N2O4S — CID 2914178

IUPACmethyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc(C2NC(=S)NC(C)=C2C(=O)OC)cc1OCC
InChIInChI=1S/C17H22N2O4S/c1-5-22-12-8-7-11(9-13(12)23-6-2)15-14(16(20)21-4)10(3)18-17(24)19-15/h7-9,15H,5-6H2,1-4H3,(H2,18,19,24)
InChIKeyHIAGWPAQHRYXRP-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.45
Rot. Bonds6

About methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2914178) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2914178
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namemethyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc(C2NC(=S)NC(C)=C2C(=O)OC)cc1OCC
InChIInChI=1S/C17H22N2O4S/c1-5-22-12-8-7-11(9-13(12)23-6-2)15-14(16(20)21-4)10(3)18-17(24)19-15/h7-9,15H,5-6H2,1-4H3,(H2,18,19,24)
InChIKeyHIAGWPAQHRYXRP-UHFFFAOYSA-N
XLogP2.45
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.45
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

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-[4-(difluoromethoxy)-3-ethoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871493
prop-2-enyl (4R)-4-(3-ethoxy-4-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35576124
methyl (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500314
2-methylpropyl (4S)-4-(3-ethoxy-4-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35576116
4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3946444
ethyl (4R)-4-(4-butoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291256
1-[(4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 124605454
(4S)-N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 51424404
N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 19581386
methyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40604082
methyl (4R)-4-(4-ethoxy-3-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885753

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2914178) is methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccc(C2NC(=S)NC(C)=C2C(=O)OC)cc1OCC.
What is the InChIKey of methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HIAGWPAQHRYXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-5-22-12-8-7-11(9-13(12)23-6-2)15-14(16(20)21-4)10(3)18-17(24)19-15/h7-9,15H,5-6H2,1-4H3,(H2,18,19,24).
What are the key properties of methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2914178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).