2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H26N2O4S — CID 3706480

IUPAC2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOc1ccc(C2NC(=S)NC(C)=C2C(=O)OCC(C)C)cc1OC
InChIInChI=1S/C20H26N2O4S/c1-6-9-25-15-8-7-14(10-16(15)24-5)18-17(13(4)21-20(27)22-18)19(23)26-11-12(2)3/h6-8,10,12,18H,1,9,11H2,2-5H3,(H2,21,22,27)
InChIKeyZYOPPADEROWLBX-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.25
Rot. Bonds8

About 2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3706480) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3706480
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOc1ccc(C2NC(=S)NC(C)=C2C(=O)OCC(C)C)cc1OC
InChIInChI=1S/C20H26N2O4S/c1-6-9-25-15-8-7-14(10-16(15)24-5)18-17(13(4)21-20(27)22-18)19(23)26-11-12(2)3/h6-8,10,12,18H,1,9,11H2,2-5H3,(H2,21,22,27)
InChIKeyZYOPPADEROWLBX-UHFFFAOYSA-N
XLogP3.25
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45155018
2-methylpropyl (4S)-4-(3-ethoxy-4-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35576116
2-methylpropyl (4S)-4-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8872341
ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7317704
2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8872331
propan-2-yl (4R)-4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7470416
2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411091
ethyl (4R)-4-(4-butoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291256
2-methylpropyl 4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4157292
prop-2-enyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40640664
prop-2-enyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4106977
2-methylpropyl (4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7123807

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3706480) is 2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCOc1ccc(C2NC(=S)NC(C)=C2C(=O)OCC(C)C)cc1OC.
What is the InChIKey of 2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZYOPPADEROWLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-6-9-25-15-8-7-14(10-16(15)24-5)18-17(13(4)21-20(27)22-18)19(23)26-11-12(2)3/h6-8,10,12,18H,1,9,11H2,2-5H3,(H2,21,22,27).
What are the key properties of 2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 390.51 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3706480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).