methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(4-nitrophenyl)-4,5-dihydropyrimidine-5-carboxylate

C21H21N3O5S — CID 56982430

IUPACmethyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(4-nitrophenyl)-4,5-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1C(C)=NC(SCc2ccc(OC)cc2)=NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N3O5S/c1-13-18(20(25)29-3)19(15-6-8-16(9-7-15)24(26)27)23-21(22-13)30-12-14-4-10-17(28-2)11-5-14/h4-11,18-19H,12H2,1-3H3
InChIKeyWLVHMCMDZCVLAV-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.20
Rot. Bonds6

About methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(4-nitrophenyl)-4,5-dihydropyrimidine-5-carboxylate

methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(4-nitrophenyl)-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 56982430) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(4-nitrophenyl)-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(4-nitrophenyl)-4,5-dihydropyrimidine-5-carboxylate
PubChem CID56982430
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Namemethyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(4-nitrophenyl)-4,5-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1C(C)=NC(SCc2ccc(OC)cc2)=NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N3O5S/c1-13-18(20(25)29-3)19(15-6-8-16(9-7-15)24(26)27)23-21(22-13)30-12-14-4-10-17(28-2)11-5-14/h4-11,18-19H,12H2,1-3H3
InChIKeyWLVHMCMDZCVLAV-UHFFFAOYSA-N
XLogP4.20
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate
CID 162406946
ethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate
CID 90780916
4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 124505699
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide
CID 894490
methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 13237708
5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate
CID 14788026
3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 2993281
1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 27091817
methyl 7-methyl-5-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135473718

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(4-nitrophenyl)-4,5-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(4-nitrophenyl)-4,5-dihydropyrimidine-5-carboxylate (CID 56982430) is methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(4-nitrophenyl)-4,5-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(4-nitrophenyl)-4,5-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(4-nitrophenyl)-4,5-dihydropyrimidine-5-carboxylate is COC(=O)C1C(C)=NC(SCc2ccc(OC)cc2)=NC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(4-nitrophenyl)-4,5-dihydropyrimidine-5-carboxylate?
The InChIKey is WLVHMCMDZCVLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-13-18(20(25)29-3)19(15-6-8-16(9-7-15)24(26)27)23-21(22-13)30-12-14-4-10-17(28-2)11-5-14/h4-11,18-19H,12H2,1-3H3.
What are the key properties of methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(4-nitrophenyl)-4,5-dihydropyrimidine-5-carboxylate?
methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(4-nitrophenyl)-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(4-nitrophenyl)-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 56982430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).