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

C21H24N2O3S — CID 8872331

IUPAC2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc2cc([C@H]3NC(=S)NC(C)=C3C(=O)OCC(C)C)ccc2c1
InChIInChI=1S/C21H24N2O3S/c1-12(2)11-26-20(24)18-13(3)22-21(27)23-19(18)16-6-5-15-10-17(25-4)8-7-14(15)9-16/h5-10,12,19H,11H2,1-4H3,(H2,22,23,27)/t19-/m1/s1
InChIKeyUTISNSAIDLUFQE-LJQANCHMSA-N
MW384.50 g/mol
LogP3.84
Rot. Bonds5

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

2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8872331) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8872331
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc2cc([C@H]3NC(=S)NC(C)=C3C(=O)OCC(C)C)ccc2c1
InChIInChI=1S/C21H24N2O3S/c1-12(2)11-26-20(24)18-13(3)22-21(27)23-19(18)16-6-5-15-10-17(25-4)8-7-14(15)9-16/h5-10,12,19H,11H2,1-4H3,(H2,22,23,27)/t19-/m1/s1
InChIKeyUTISNSAIDLUFQE-LJQANCHMSA-N
XLogP3.84
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9069735
2-methylpropyl (4S)-4-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8872341
2-methylpropyl 4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4157292
2-methylpropyl (4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7123807
2-methylpropyl (4R)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40604088
2-methylpropyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40604074
2-methylpropyl (4R)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7053000
2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3706480
2-methylpropyl 4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4108549
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
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 2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8872331) is 2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc2cc([C@H]3NC(=S)NC(C)=C3C(=O)OCC(C)C)ccc2c1.
What is the InChIKey of 2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UTISNSAIDLUFQE-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-12(2)11-26-20(24)18-13(3)22-21(27)23-19(18)16-6-5-15-10-17(25-4)8-7-14(15)9-16/h5-10,12,19H,11H2,1-4H3,(H2,22,23,27)/t19-/m1/s1.
What are the key properties of 2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8872331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).