ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate

C13H12ClN3O2 — CID 102973435

IUPACethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccnc2)nc1CCl
InChIInChI=1S/C13H12ClN3O2/c1-2-19-13(18)10-8-16-12(17-11(10)6-14)9-4-3-5-15-7-9/h3-5,7-8H,2,6H2,1H3
InChIKeyZGHITAVHRZWSOG-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.45
Rot. Bonds4

About ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate

ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate (PubChem CID 102973435) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate
PubChem CID102973435
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Nameethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccnc2)nc1CCl
InChIInChI=1S/C13H12ClN3O2/c1-2-19-13(18)10-8-16-12(17-11(10)6-14)9-4-3-5-15-7-9/h3-5,7-8H,2,6H2,1H3
InChIKeyZGHITAVHRZWSOG-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate
CID 102973426
ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate
CID 102973339
ethyl 2-pyridin-3-yl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate
CID 59517680
ethyl 4-(benzylamino)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 59517703
ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate
CID 102973448
ethyl 4-pyridin-3-yl-1H-pyrrole-3-carboxylate
CID 53404665
ethyl 4-(5-amino-2-pyridin-3-ylpyrimidin-4-yl)oxybenzoate
CID 141300401
ethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate
CID 102973439
ethyl 2-methyl-6-pyridin-3-ylpyridine-3-carboxylate
CID 112561966
ethyl 8-ethyl-5-oxo-2-pyridin-3-ylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 12847896
ethyl 5-chloro-2-pyridin-3-ylpyridine-4-carboxylate
CID 46317829
ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate
CID 102973317

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate (CID 102973435) is ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccnc2)nc1CCl.
What is the InChIKey of ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate?
The InChIKey is ZGHITAVHRZWSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-2-19-13(18)10-8-16-12(17-11(10)6-14)9-4-3-5-15-7-9/h3-5,7-8H,2,6H2,1H3.
What are the key properties of ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate?
ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate has a molecular weight of 277.71 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 102973435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).