ethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate

C22H20ClN5O2 — CID 67004492

IUPACethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(NC)nc2)cc1Cl
InChIInChI=1S/C22H20ClN5O2/c1-4-30-21(29)17-9-7-15(11-18(17)23)20-16(13(2)27-22(24)28-20)8-5-14-6-10-19(25-3)26-12-14/h6-7,9-12H,4H2,1-3H3,(H,25,26)(H2,24,27,28)
InChIKeyMHEWVCIVAVQOOI-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.70
Rot. Bonds4

About ethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate

ethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate (PubChem CID 67004492) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is ethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate
PubChem CID67004492
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Nameethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(NC)nc2)cc1Cl
InChIInChI=1S/C22H20ClN5O2/c1-4-30-21(29)17-9-7-15(11-18(17)23)20-16(13(2)27-22(24)28-20)8-5-14-6-10-19(25-3)26-12-14/h6-7,9-12H,4H2,1-3H3,(H,25,26)(H2,24,27,28)
InChIKeyMHEWVCIVAVQOOI-UHFFFAOYSA-N
XLogP3.70
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate?
The IUPAC name of ethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate (CID 67004492) is ethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate.
What is the SMILES notation for ethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate?
The canonical SMILES for ethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate is CCOC(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(NC)nc2)cc1Cl.
What is the InChIKey of ethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate?
The InChIKey is MHEWVCIVAVQOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-4-30-21(29)17-9-7-15(11-18(17)23)20-16(13(2)27-22(24)28-20)8-5-14-6-10-19(25-3)26-12-14/h6-7,9-12H,4H2,1-3H3,(H,25,26)(H2,24,27,28).
What are the key properties of ethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate?
ethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate has a molecular weight of 421.89 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate is sourced from PubChem (CID 67004492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).