ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate

C9H12ClN3O2 — CID 102973317

IUPACethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC)nc1CCl
InChIInChI=1S/C9H12ClN3O2/c1-3-15-8(14)6-5-12-9(11-2)13-7(6)4-10/h5H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyAKKDCWIHPJDCEZ-UHFFFAOYSA-N
MW229.67 g/mol
LogP1.43
Rot. Bonds4

About ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate

ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate (PubChem CID 102973317) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate
PubChem CID102973317
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Nameethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC)nc1CCl
InChIInChI=1S/C9H12ClN3O2/c1-3-15-8(14)6-5-12-9(11-2)13-7(6)4-10/h5H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyAKKDCWIHPJDCEZ-UHFFFAOYSA-N
XLogP1.43
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-2-(methylamino)pyrimidine-5-carboxylate
CID 116646909
ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate
CID 102973367
ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102973418
ethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate
CID 102973414
ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate
CID 102973323
ethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate
CID 102973439
ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate
CID 102973408
ethyl 4-benzyl-2-hydrazinylpyrimidine-5-carboxylate
CID 21220622
ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate
CID 102973384
ethyl 2-(cyclopropylamino)-4-ethylpyrimidine-5-carboxylate
CID 102972850
ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate
CID 102973448
ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate
CID 102973339

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate (CID 102973317) is ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC)nc1CCl.
What is the InChIKey of ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate?
The InChIKey is AKKDCWIHPJDCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c1-3-15-8(14)6-5-12-9(11-2)13-7(6)4-10/h5H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate?
ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate has a molecular weight of 229.67 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 102973317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).