methyl 3-chloro-4-[2-(2-methylpyrido[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoate

C19H16ClN3O2 — CID 171784266

IUPACmethyl 3-chloro-4-[2-(2-methylpyrido[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2c2nc(C)nc3ncccc23)c(Cl)c1
InChIInChI=1S/C19H16ClN3O2/c1-10-22-17(13-4-3-7-21-18(13)23-10)15-9-14(15)12-6-5-11(8-16(12)20)19(24)25-2/h3-8,14-15H,9H2,1-2H3
InChIKeyPXHAKGXVRUKVPS-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.04
Rot. Bonds3

About methyl 3-chloro-4-[2-(2-methylpyrido[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoate

methyl 3-chloro-4-[2-(2-methylpyrido[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoate (PubChem CID 171784266) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is methyl 3-chloro-4-[2-(2-methylpyrido[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[2-(2-methylpyrido[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoate
PubChem CID171784266
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Namemethyl 3-chloro-4-[2-(2-methylpyrido[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2c2nc(C)nc3ncccc23)c(Cl)c1
InChIInChI=1S/C19H16ClN3O2/c1-10-22-17(13-4-3-7-21-18(13)23-10)15-9-14(15)12-6-5-11(8-16(12)20)19(24)25-2/h3-8,14-15H,9H2,1-2H3
InChIKeyPXHAKGXVRUKVPS-UHFFFAOYSA-N
XLogP4.04
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[2-(2-methylpyrido[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[2-(2-methylpyrido[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoate (CID 171784266) is methyl 3-chloro-4-[2-(2-methylpyrido[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[2-(2-methylpyrido[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[2-(2-methylpyrido[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoate is COC(=O)c1ccc(C2CC2c2nc(C)nc3ncccc23)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[2-(2-methylpyrido[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoate?
The InChIKey is PXHAKGXVRUKVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-10-22-17(13-4-3-7-21-18(13)23-10)15-9-14(15)12-6-5-11(8-16(12)20)19(24)25-2/h3-8,14-15H,9H2,1-2H3.
What are the key properties of methyl 3-chloro-4-[2-(2-methylpyrido[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoate?
methyl 3-chloro-4-[2-(2-methylpyrido[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoate has a molecular weight of 353.81 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[2-(2-methylpyrido[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoate is sourced from PubChem (CID 171784266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).