6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C18H17N5O2S — CID 42935324

IUPAC6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C)on2)C(c2cccc(C#N)c2)NC(=S)N1C
InChIInChI=1S/C18H17N5O2S/c1-10-7-14(22-25-10)20-17(24)15-11(2)23(3)18(26)21-16(15)13-6-4-5-12(8-13)9-19/h4-8,16H,1-3H3,(H,21,26)(H,20,22,24)
InChIKeyURSUAQQYNBRILF-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.63
Rot. Bonds3

About 6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 42935324) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID42935324
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C)on2)C(c2cccc(C#N)c2)NC(=S)N1C
InChIInChI=1S/C18H17N5O2S/c1-10-7-14(22-25-10)20-17(24)15-11(2)23(3)18(26)21-16(15)13-6-4-5-12(8-13)9-19/h4-8,16H,1-3H3,(H,21,26)(H,20,22,24)
InChIKeyURSUAQQYNBRILF-UHFFFAOYSA-N
XLogP2.63
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42935322
(6R)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3,6-diphenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 25414809
4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-phenyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42889481
methyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42943947
(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
3-cyclopropyl-6-(2,6-dichlorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615439
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
(6R)-3-cyclopropyl-6-(2-fluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42029526
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
3-N-(3-cyanophenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3,5-dicarboxamide
CID 109109078
(6S)-6-(2,6-difluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41462854

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of 6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 42935324) is 6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cc(C)on2)C(c2cccc(C#N)c2)NC(=S)N1C.
What is the InChIKey of 6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is URSUAQQYNBRILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-10-7-14(22-25-10)20-17(24)15-11(2)23(3)18(26)21-16(15)13-6-4-5-12(8-13)9-19/h4-8,16H,1-3H3,(H,21,26)(H,20,22,24).
What are the key properties of 6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 367.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 42935324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).