methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate

C20H17N5O2 — CID 58513426

IUPACmethyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(N)nc2)cc1
InChIInChI=1S/C20H17N5O2/c1-12-16(9-3-13-4-10-17(21)23-11-13)18(25-20(22)24-12)14-5-7-15(8-6-14)19(26)27-2/h4-8,10-11H,1-2H3,(H2,21,23)(H2,22,24,25)
InChIKeyOHGNRYDHDRZXQR-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.20
Rot. Bonds2

About methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate

methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate (PubChem CID 58513426) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate
PubChem CID58513426
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Namemethyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(N)nc2)cc1
InChIInChI=1S/C20H17N5O2/c1-12-16(9-3-13-4-10-17(21)23-11-13)18(25-20(22)24-12)14-5-7-15(8-6-14)19(26)27-2/h4-8,10-11H,1-2H3,(H2,21,23)(H2,22,24,25)
InChIKeyOHGNRYDHDRZXQR-UHFFFAOYSA-N
XLogP2.20
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid
CID 58513553
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-quinoxalin-6-ylpyrimidin-2-amine
CID 58513154
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid
CID 58072596
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine
CID 58513218
5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide
CID 58513217
4-(6-methoxy-3-pyridinyl)-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-2-amine
CID 143932920
5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine
CID 58513551
4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide
CID 58235315
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrimidin-2-amine
CID 58513326
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine
CID 58513325
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-(4-butylpiperazin-1-yl)methanone
CID 58072649
1-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 58513117

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate (CID 58513426) is methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate is COC(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(N)nc2)cc1.
What is the InChIKey of methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate?
The InChIKey is OHGNRYDHDRZXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-12-16(9-3-13-4-10-17(21)23-11-13)18(25-20(22)24-12)14-5-7-15(8-6-14)19(26)27-2/h4-8,10-11H,1-2H3,(H2,21,23)(H2,22,24,25).
What are the key properties of methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate?
methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate has a molecular weight of 359.39 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate is sourced from PubChem (CID 58513426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).