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3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-N-methylbenzamide

C17H17ClN6O — CID 166101744

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cc2cn(C)nc2-c2cc(Cl)nc(N)n2)c1
InChIInChI=1S/C17H17ClN6O/c1-20-16(25)11-5-3-4-10(6-11)7-12-9-24(2)23-15(12)13-8-14(18)22-17(19)21-13/h3-6,8-9H,7H2,1-2H3,(H,20,25)(H2,19,21,22)
InChIKeyJZMTYFZDRIYFTR-UHFFFAOYSA-N
MW356.82 g/mol
LogP2.06
Rot. Bonds4

About 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-N-methylbenzamide

3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-N-methylbenzamide (PubChem CID 166101744) has the molecular formula C17H17ClN6O and a molecular weight of 356.82 g/mol. Its IUPAC name is 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-N-methylbenzamide
PubChem CID166101744
Molecular FormulaC17H17ClN6O
Molecular Weight356.82 g/mol
Exact Mass356.12
IUPAC Name3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cc2cn(C)nc2-c2cc(Cl)nc(N)n2)c1
InChIInChI=1S/C17H17ClN6O/c1-20-16(25)11-5-3-4-10(6-11)7-12-9-24(2)23-15(12)13-8-14(18)22-17(19)21-13/h3-6,8-9H,7H2,1-2H3,(H,20,25)(H2,19,21,22)
InChIKeyJZMTYFZDRIYFTR-UHFFFAOYSA-N
XLogP2.06
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-N-methylbenzamide (CID 166101744) is 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(Cc2cn(C)nc2-c2cc(Cl)nc(N)n2)c1.
What is the InChIKey of 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-N-methylbenzamide?
The InChIKey is JZMTYFZDRIYFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O/c1-20-16(25)11-5-3-4-10(6-11)7-12-9-24(2)23-15(12)13-8-14(18)22-17(19)21-13/h3-6,8-9H,7H2,1-2H3,(H,20,25)(H2,19,21,22).
What are the key properties of 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-N-methylbenzamide?
3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-N-methylbenzamide has a molecular weight of 356.82 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 166101744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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