4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

C16H16ClN5S — CID 163247925

IUPAC4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NSc2cnn(C)c2)n1
InChIInChI=1S/C16H16ClN5S/c1-10-5-4-6-11(2)15(10)13-7-14(17)20-16(19-13)21-23-12-8-18-22(3)9-12/h4-9H,1-3H3,(H,19,20,21)
InChIKeyKAAQLTKWXJUZNT-UHFFFAOYSA-N
MW345.86 g/mol
LogP4.27
Rot. Bonds4

About 4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (PubChem CID 163247925) has the molecular formula C16H16ClN5S and a molecular weight of 345.86 g/mol. Its IUPAC name is 4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
PubChem CID163247925
Molecular FormulaC16H16ClN5S
Molecular Weight345.86 g/mol
Exact Mass345.08
IUPAC Name4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NSc2cnn(C)c2)n1
InChIInChI=1S/C16H16ClN5S/c1-10-5-4-6-11(2)15(10)13-7-14(17)20-16(19-13)21-23-12-8-18-22(3)9-12/h4-9H,1-3H3,(H,19,20,21)
InChIKeyKAAQLTKWXJUZNT-UHFFFAOYSA-N
XLogP4.27
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 167004978
4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247840
4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 167004880
[1-(4-chlorophenyl)cyclopropyl]-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidin-4-yl]oxyazetidin-1-yl]methanone
CID 163247238
3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol
CID 163246463
4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163248013
4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine
CID 167005046
[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-(3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 163245926
2-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(1-phenylcyclopropyl)pyrimidin-4-amine
CID 163247264
5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247147
4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 163247078
4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine
CID 155169736

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The IUPAC name of 4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (CID 163247925) is 4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is Cc1cccc(C)c1-c1cc(Cl)nc(NSc2cnn(C)c2)n1.
What is the InChIKey of 4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The InChIKey is KAAQLTKWXJUZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5S/c1-10-5-4-6-11(2)15(10)13-7-14(17)20-16(19-13)21-23-12-8-18-22(3)9-12/h4-9H,1-3H3,(H,19,20,21).
What are the key properties of 4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine has a molecular weight of 345.86 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 163247925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).