4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine

C10H8Cl2F3N5S — CID 163247078

IUPAC4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine
SMILESCn1cc(SNc2nc(Cl)c(CC(F)(F)F)c(Cl)n2)cn1
InChIInChI=1S/C10H8Cl2F3N5S/c1-20-4-5(3-16-20)21-19-9-17-7(11)6(8(12)18-9)2-10(13,14)15/h3-4H,2H2,1H3,(H,17,18,19)
InChIKeyCZLVWNUWVPCPTJ-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.74
Rot. Bonds4

About 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine

4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine (PubChem CID 163247078) has the molecular formula C10H8Cl2F3N5S and a molecular weight of 358.18 g/mol. Its IUPAC name is 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine
PubChem CID163247078
Molecular FormulaC10H8Cl2F3N5S
Molecular Weight358.18 g/mol
Exact Mass356.98
IUPAC Name4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine
SMILESCn1cc(SNc2nc(Cl)c(CC(F)(F)F)c(Cl)n2)cn1
InChIInChI=1S/C10H8Cl2F3N5S/c1-20-4-5(3-16-20)21-19-9-17-7(11)6(8(12)18-9)2-10(13,14)15/h3-4H,2H2,1H3,(H,17,18,19)
InChIKeyCZLVWNUWVPCPTJ-UHFFFAOYSA-N
XLogP3.74
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.74
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

4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine
CID 167005046
4-chloro-6-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine
CID 163247766
4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247925
N-[4,6-dichloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfinamide
CID 163247524
4-cyclohexyl-6-cyclohexyloxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 167004751
4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247460
N-ethyl-4-(1-methylpyrazol-4-yl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566792
N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163247061
S-(1-methylpyrazol-4-yl)thiohydroxylamine
CID 134606246
2-chloro-6-(1-methylpyrazol-4-yl)sulfanylpyrazine
CID 61385318
5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247147
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

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
The IUPAC name of 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine (CID 163247078) is 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine.
What is the SMILES notation for 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
The canonical SMILES for 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine is Cn1cc(SNc2nc(Cl)c(CC(F)(F)F)c(Cl)n2)cn1.
What is the InChIKey of 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
The InChIKey is CZLVWNUWVPCPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2F3N5S/c1-20-4-5(3-16-20)21-19-9-17-7(11)6(8(12)18-9)2-10(13,14)15/h3-4H,2H2,1H3,(H,17,18,19).
What are the key properties of 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine has a molecular weight of 358.18 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine is sourced from PubChem (CID 163247078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).