ethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate

C17H19N3O5S — CID 30470258

IUPACethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c([N+](=O)[O-])c2)nc(=S)[nH]c1C(C)C
InChIInChI=1S/C17H19N3O5S/c1-5-25-16(21)13-14(9(2)3)18-17(26)19-15(13)10-6-7-12(24-4)11(8-10)20(22)23/h6-9H,5H2,1-4H3,(H,18,19,26)
InChIKeyJBIGHSZFCCGSBY-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.02
Rot. Bonds6

About ethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate

ethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 30470258) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is ethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID30470258
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Nameethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c([N+](=O)[O-])c2)nc(=S)[nH]c1C(C)C
InChIInChI=1S/C17H19N3O5S/c1-5-25-16(21)13-14(9(2)3)18-17(26)19-15(13)10-6-7-12(24-4)11(8-10)20(22)23/h6-9H,5H2,1-4H3,(H,18,19,26)
InChIKeyJBIGHSZFCCGSBY-UHFFFAOYSA-N
XLogP4.02
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 30470223
ethyl 2-(3-methoxy-4-nitrophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 59226315
methyl 4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 30470296
ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate
CID 169401546
ethyl 3,5-dimethyl-2-(3-nitro-4-propan-2-yloxyphenyl)imidazole-4-carboxylate
CID 139632517
ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169400019
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
methyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate
CID 166086486
ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate
CID 21255393
ethyl 7-methoxy-8-nitro-3-oxo-4H-quinoxaline-2-carboxylate
CID 23463841
diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate
CID 102243694
[4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944141

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 30470258) is ethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(-c2ccc(OC)c([N+](=O)[O-])c2)nc(=S)[nH]c1C(C)C.
What is the InChIKey of ethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is JBIGHSZFCCGSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-5-25-16(21)13-14(9(2)3)18-17(26)19-15(13)10-6-7-12(24-4)11(8-10)20(22)23/h6-9H,5H2,1-4H3,(H,18,19,26).
What are the key properties of ethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 30470258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).