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

C16H20N2O3S — CID 7317875

IUPACmethyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1cccc([C@H]2NC(=S)NC(C)=C2C(=O)OC)c1
InChIInChI=1S/C16H20N2O3S/c1-4-8-21-12-7-5-6-11(9-12)14-13(15(19)20-3)10(2)17-16(22)18-14/h5-7,9,14H,4,8H2,1-3H3,(H2,17,18,22)/t14-/m1/s1
InChIKeyGLUMGULRRZTZID-CQSZACIVSA-N
MW320.41 g/mol
LogP2.44
Rot. Bonds5

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

methyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7317875) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is methyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7317875
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Namemethyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1cccc([C@H]2NC(=S)NC(C)=C2C(=O)OC)c1
InChIInChI=1S/C16H20N2O3S/c1-4-8-21-12-7-5-6-11(9-12)14-13(15(19)20-3)10(2)17-16(22)18-14/h5-7,9,14H,4,8H2,1-3H3,(H2,17,18,22)/t14-/m1/s1
InChIKeyGLUMGULRRZTZID-CQSZACIVSA-N
XLogP2.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-methyl-4-(3-phenoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2858240
methyl 4-[4-[4-[4-(5-methoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]butoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235526
ethyl 6-methyl-4-(3-prop-2-ynoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4770436
methyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2728918
methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871427
methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2914178
(4S)-N,N,6-trimethyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872214
propan-2-yl (4S)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 958458
benzyl (4R)-6-methyl-4-(4-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7414774
methyl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7858845
methyl (4S)-6-ethyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10637260
ethyl (4S)-4-(4-butoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7299637

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7317875) is methyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOc1cccc([C@H]2NC(=S)NC(C)=C2C(=O)OC)c1.
What is the InChIKey of methyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GLUMGULRRZTZID-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-4-8-21-12-7-5-6-11(9-12)14-13(15(19)20-3)10(2)17-16(22)18-14/h5-7,9,14H,4,8H2,1-3H3,(H2,17,18,22)/t14-/m1/s1.
What are the key properties of methyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7317875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).