3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylic acid

C18H19N5O2S — CID 163243886

IUPAC3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylic acid
SMILESCc1cc(-c2c(C)cccc2C)nc(NSc2cc(C(=O)O)n(C)n2)n1
InChIInChI=1S/C18H19N5O2S/c1-10-6-5-7-11(2)16(10)13-8-12(3)19-18(20-13)22-26-15-9-14(17(24)25)23(4)21-15/h5-9H,1-4H3,(H,24,25)(H,19,20,22)
InChIKeyBVUVSVHWEAOTPU-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.62
Rot. Bonds5

About 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylic acid

3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylic acid (PubChem CID 163243886) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylic acid
PubChem CID163243886
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylic acid
SMILESCc1cc(-c2c(C)cccc2C)nc(NSc2cc(C(=O)O)n(C)n2)n1
InChIInChI=1S/C18H19N5O2S/c1-10-6-5-7-11(2)16(10)13-8-12(3)19-18(20-13)22-26-15-9-14(17(24)25)23(4)21-15/h5-9H,1-4H3,(H,24,25)(H,19,20,22)
InChIKeyBVUVSVHWEAOTPU-UHFFFAOYSA-N
XLogP3.62
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(Difluoromethyl)-6-(3,4-dimethylphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
CID 19621459
3-(2,6-Dimethylphenyl)-2-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137480835
7-(Dimethylamino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137480861
3-(2,6-dimethylphenyl)-2-methyl-7-(N-methylanilino)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137480899
7-(N,4-dimethylanilino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137480958
7-Anilino-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137481001
3-(2,6-Dimethylphenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137481009
3-(2,6-Dimethylphenyl)-2-methyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137481017
3-(2,6-Dimethylphenyl)-2-methyl-7-[methyl(propyl)amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137481067
7-(Butan-2-ylamino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137481068
3-(2,6-Dimethylphenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137481089
3-(2,6-Dimethylphenyl)-2-methyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137481121

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylic acid (CID 163243886) is 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylic acid is Cc1cc(-c2c(C)cccc2C)nc(NSc2cc(C(=O)O)n(C)n2)n1.
What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylic acid?
The InChIKey is BVUVSVHWEAOTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-10-6-5-7-11(2)16(10)13-8-12(3)19-18(20-13)22-26-15-9-14(17(24)25)23(4)21-15/h5-9H,1-4H3,(H,24,25)(H,19,20,22).
What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylic acid?
3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylic acid has a molecular weight of 369.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 163243886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).