(6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C23H21N5O5S — CID 41464350

IUPAC(6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCOc1ccc(N2C(=S)N[C@H](c3cccc([N+](=O)[O-])c3)C(C(=O)Nc3cc(C)on3)=C2C)cc1
InChIInChI=1S/C23H21N5O5S/c1-13-11-19(26-33-13)24-22(29)20-14(2)27(16-7-9-18(32-3)10-8-16)23(34)25-21(20)15-5-4-6-17(12-15)28(30)31/h4-12,21H,1-3H3,(H,25,34)(H,24,26,29)/t21-/m1/s1
InChIKeyWEJHAORJWVSFOP-OAQYLSRUSA-N
MW479.52 g/mol
LogP4.25
Rot. Bonds6

About (6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

(6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 41464350) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is (6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID41464350
Molecular FormulaC23H21N5O5S
Molecular Weight479.52 g/mol
Exact Mass479.13
IUPAC Name(6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCOc1ccc(N2C(=S)N[C@H](c3cccc([N+](=O)[O-])c3)C(C(=O)Nc3cc(C)on3)=C2C)cc1
InChIInChI=1S/C23H21N5O5S/c1-13-11-19(26-33-13)24-22(29)20-14(2)27(16-7-9-18(32-3)10-8-16)23(34)25-21(20)15-5-4-6-17(12-15)28(30)31/h4-12,21H,1-3H3,(H,25,34)(H,24,26,29)/t21-/m1/s1
InChIKeyWEJHAORJWVSFOP-OAQYLSRUSA-N
XLogP4.25
TPSA122.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
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

(6R)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3,6-diphenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 25414809
6-(3-hydroxy-4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42935201
(6R)-6-(4-hydroxy-3-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41462426
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
(6R)-6-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41462416
(6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41039508
methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242208
(6S)-6-(2,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41463095
N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42994816
6-(2-chlorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615405
ethyl 3-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 10916697
(6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 8727696

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of (6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 41464350) is (6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is COc1ccc(N2C(=S)N[C@H](c3cccc([N+](=O)[O-])c3)C(C(=O)Nc3cc(C)on3)=C2C)cc1.
What is the InChIKey of (6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is WEJHAORJWVSFOP-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-13-11-19(26-33-13)24-22(29)20-14(2)27(16-7-9-18(32-3)10-8-16)23(34)25-21(20)15-5-4-6-17(12-15)28(30)31/h4-12,21H,1-3H3,(H,25,34)(H,24,26,29)/t21-/m1/s1.
What are the key properties of (6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
(6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 479.52 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 41464350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).