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

C24H22N2O3S — CID 1033994

IUPACmethyl (4R)-6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1c(OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C24H22N2O3S/c1-15-20(23(27)28-2)22(26-24(30)25-15)21-18-11-7-6-10-17(18)12-13-19(21)29-14-16-8-4-3-5-9-16/h3-13,22H,14H2,1-2H3,(H2,25,26,30)/t22-/m0/s1
InChIKeyVRLPMHOBFLHZRG-QFIPXVFZSA-N
MW418.52 g/mol
LogP4.38
Rot. Bonds5

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

methyl (4R)-6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1033994) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl (4R)-6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1033994
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Namemethyl (4R)-6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1c(OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C24H22N2O3S/c1-15-20(23(27)28-2)22(26-24(30)25-15)21-18-11-7-6-10-17(18)12-13-19(21)29-14-16-8-4-3-5-9-16/h3-13,22H,14H2,1-2H3,(H2,25,26,30)/t22-/m0/s1
InChIKeyVRLPMHOBFLHZRG-QFIPXVFZSA-N
XLogP4.38
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.38
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

1-[6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529568
1-[4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529613
methyl (4R)-4-(3-bromo-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1296883
methyl (4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500288
1-[4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 2828595
5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid
CID 13242167
4-(2-ethoxynaphthalen-1-yl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2920891
2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846477
ethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1102744
benzyl (4R)-6-methyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41072571
4-(2-methoxynaphthalen-1-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3108016
methyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2728918

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1033994) is methyl (4R)-6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=S)N[C@@H]1c1c(OCc2ccccc2)ccc2ccccc12.
What is the InChIKey of methyl (4R)-6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VRLPMHOBFLHZRG-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-15-20(23(27)28-2)22(26-24(30)25-15)21-18-11-7-6-10-17(18)12-13-19(21)29-14-16-8-4-3-5-9-16/h3-13,22H,14H2,1-2H3,(H2,25,26,30)/t22-/m0/s1.
What are the key properties of methyl (4R)-6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 4.38, 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-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1033994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).