tert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H32N2O3S — CID 7926902

IUPACtert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H32N2O3S/c1-6-7-8-9-14-26-17-12-10-16(11-13-17)19-18(15(2)23-21(28)24-19)20(25)27-22(3,4)5/h10-13,19H,6-9,14H2,1-5H3,(H2,23,24,28)/t19-/m0/s1
InChIKeyJIXHDZUFPREGIB-IBGZPJMESA-N
MW404.58 g/mol
LogP4.78
Rot. Bonds8

About tert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

tert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7926902) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is tert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7926902
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Nametert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H32N2O3S/c1-6-7-8-9-14-26-17-12-10-16(11-13-17)19-18(15(2)23-21(28)24-19)20(25)27-22(3,4)5/h10-13,19H,6-9,14H2,1-5H3,(H2,23,24,28)/t19-/m0/s1
InChIKeyJIXHDZUFPREGIB-IBGZPJMESA-N
XLogP4.78
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973628
2-methoxyethyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7817208
ethyl (4S)-4-(4-butoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7299637
propan-2-yl (4S)-6-methyl-4-(4-pentoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27303653
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
2-methoxyethyl (4S)-4-(4-butoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7414630
6-methyl-4-(4-pentoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3729149
pentyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3090145
benzyl (4R)-6-methyl-4-(4-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7414774
ethyl (4S)-6-methyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 851041
ethyl (4R)-6-methyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 851042
2-methylpropyl (4R)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40604088

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7926902) is tert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JIXHDZUFPREGIB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-6-7-8-9-14-26-17-12-10-16(11-13-17)19-18(15(2)23-21(28)24-19)20(25)27-22(3,4)5/h10-13,19H,6-9,14H2,1-5H3,(H2,23,24,28)/t19-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
tert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 404.58 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7926902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).