ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate

C13H12ClN3O2 — CID 114213761

IUPACethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cc2ccccn2)nc1Cl
InChIInChI=1S/C13H12ClN3O2/c1-2-19-13(18)10-8-16-11(17-12(10)14)7-9-5-3-4-6-15-9/h3-6,8H,2,7H2,1H3
InChIKeyMAYCPZLGDNVOOP-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.29
Rot. Bonds4

About ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate

ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate (PubChem CID 114213761) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate
PubChem CID114213761
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Nameethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cc2ccccn2)nc1Cl
InChIInChI=1S/C13H12ClN3O2/c1-2-19-13(18)10-8-16-11(17-12(10)14)7-9-5-3-4-6-15-9/h3-6,8H,2,7H2,1H3
InChIKeyMAYCPZLGDNVOOP-UHFFFAOYSA-N
XLogP2.29
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-ethyl-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate
CID 102972840
ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate
CID 10337843
ethyl 2-bromo-4-chloropyrimidine-5-carboxylate
CID 131528949
ethane;ethyl 4-chloro-2-(2-hydroxyphenyl)pyrimidine-5-carboxylate
CID 142985875
ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate
CID 102973384
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
ethyl 3-amino-2-(pyridin-2-ylmethylamino)benzoate
CID 115934021
ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylpyrimidine-5-carboxylate
CID 108773733
ethyl pyridine-2-carboxylate
CID 17307
ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108773745
4-chloro-5-ethyl-6-methyl-2-(pyridin-2-ylmethyl)pyrimidine
CID 54898230
ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate
CID 114213771

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate (CID 114213761) is ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cc2ccccn2)nc1Cl.
What is the InChIKey of ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate?
The InChIKey is MAYCPZLGDNVOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-2-19-13(18)10-8-16-11(17-12(10)14)7-9-5-3-4-6-15-9/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate?
ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate has a molecular weight of 277.71 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 114213761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).