2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoic acid

C17H17N5O2 — CID 166101769

IUPAC2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoic acid
SMILESCc1cc(-c2nn(C)cc2Cc2ccccc2C(=O)O)nc(N)n1
InChIInChI=1S/C17H17N5O2/c1-10-7-14(20-17(18)19-10)15-12(9-22(2)21-15)8-11-5-3-4-6-13(11)16(23)24/h3-7,9H,8H2,1-2H3,(H,23,24)(H2,18,19,20)
InChIKeyHLBGKVDDZUFVRK-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.06
Rot. Bonds4

About 2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoic acid

2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoic acid (PubChem CID 166101769) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoic acid
PubChem CID166101769
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoic acid
SMILESCc1cc(-c2nn(C)cc2Cc2ccccc2C(=O)O)nc(N)n1
InChIInChI=1S/C17H17N5O2/c1-10-7-14(20-17(18)19-10)15-12(9-22(2)21-15)8-11-5-3-4-6-13(11)16(23)24/h3-7,9H,8H2,1-2H3,(H,23,24)(H2,18,19,20)
InChIKeyHLBGKVDDZUFVRK-UHFFFAOYSA-N
XLogP2.06
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-methyl-6-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
CID 166101525
methyl 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]acetate
CID 166101667
4,6-dimethylpyrimidin-2-amine;phthalic acid
CID 68723987
4,6-dimethylpyrimidin-2-amine;2-methylbenzoic acid
CID 139144557
(3S)-4-[2-[2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylic acid
CID 166101809
4-chloro-6-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]pyrazol-3-yl]pyrimidin-2-amine
CID 164623984
1-methyl-3-naphthalen-2-ylpyrazole-4-carboxylic acid
CID 43324436
2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-6-fluorophenoxy]acetaldehyde
CID 166101486
benzoic acid;4-chloro-6-methylpyrimidin-2-amine
CID 139144561
3-(3-chlorophenyl)-1-methylpyrazole-4-carboxylic acid
CID 43141384
2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-3-chlorophenoxy]acetaldehyde
CID 166101787
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoic acid?
The IUPAC name of 2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoic acid (CID 166101769) is 2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoic acid is Cc1cc(-c2nn(C)cc2Cc2ccccc2C(=O)O)nc(N)n1.
What is the InChIKey of 2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoic acid?
The InChIKey is HLBGKVDDZUFVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-10-7-14(20-17(18)19-10)15-12(9-22(2)21-15)8-11-5-3-4-6-13(11)16(23)24/h3-7,9H,8H2,1-2H3,(H,23,24)(H2,18,19,20).
What are the key properties of 2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoic acid?
2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoic acid has a molecular weight of 323.36 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 2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoic acid is sourced from PubChem (CID 166101769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).