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

C14H14ClN3O2 — CID 102973439

IUPACethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cc2ccncc2)nc1CCl
InChIInChI=1S/C14H14ClN3O2/c1-2-20-14(19)11-9-17-13(18-12(11)8-15)7-10-3-5-16-6-4-10/h3-6,9H,2,7-8H2,1H3
InChIKeyLSTVHNCXNZICIT-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.38
Rot. Bonds5

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

ethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate (PubChem CID 102973439) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate
PubChem CID102973439
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Nameethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cc2ccncc2)nc1CCl
InChIInChI=1S/C14H14ClN3O2/c1-2-20-14(19)11-9-17-13(18-12(11)8-15)7-10-3-5-16-6-4-10/h3-6,9H,2,7-8H2,1H3
InChIKeyLSTVHNCXNZICIT-UHFFFAOYSA-N
XLogP2.38
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.38
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 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102973418
ethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate
CID 102973159
ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate
CID 102973384
ethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate
CID 102973414
ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate
CID 102973367
ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate
CID 102973317
ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 102973435
4-propyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid
CID 55086619
4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid
CID 62551774
ethyl 4-ethyl-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate
CID 102972840
ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate
CID 102973323
ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate
CID 102973448

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate (CID 102973439) is ethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cc2ccncc2)nc1CCl.
What is the InChIKey of ethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate?
The InChIKey is LSTVHNCXNZICIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-2-20-14(19)11-9-17-13(18-12(11)8-15)7-10-3-5-16-6-4-10/h3-6,9H,2,7-8H2,1H3.
What are the key properties of ethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate?
ethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate has a molecular weight of 291.74 g/mol, XLogP of 2.38, 5 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-4-ylmethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102973439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).