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

C12H17ClN2O2 — CID 102973414

IUPACethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC(C)C)nc1CCl
InChIInChI=1S/C12H17ClN2O2/c1-4-17-12(16)9-7-14-11(5-8(2)3)15-10(9)6-13/h7-8H,4-6H2,1-3H3
InChIKeyZPUPMOHKKRPCSO-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.59
Rot. Bonds5

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

ethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate (PubChem CID 102973414) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate
PubChem CID102973414
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Nameethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC(C)C)nc1CCl
InChIInChI=1S/C12H17ClN2O2/c1-4-17-12(16)9-7-14-11(5-8(2)3)15-10(9)6-13/h7-8H,4-6H2,1-3H3
InChIKeyZPUPMOHKKRPCSO-UHFFFAOYSA-N
XLogP2.59
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate
CID 102973367
ethyl 4-ethyl-2-(2-methoxypropyl)pyrimidine-5-carboxylate
CID 102972907
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-(methylamino)pyrimidine-5-carboxylate
CID 102973317
ethyl 4-ethyl-2-(3-methylbutyl)pyrimidine-5-carboxylate
CID 102972892
ethyl 2-(2-methoxypropyl)-4-propylpyrimidine-5-carboxylate
CID 102972748
ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate
CID 102973384
ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate
CID 102973408
ethyl 2-(2-methoxypropyl)-4-methylpyrimidine-5-carboxylate
CID 102972537
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-(2-methylpropyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate (CID 102973414) is ethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CC(C)C)nc1CCl.
What is the InChIKey of ethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate?
The InChIKey is ZPUPMOHKKRPCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-4-17-12(16)9-7-14-11(5-8(2)3)15-10(9)6-13/h7-8H,4-6H2,1-3H3.
What are the key properties of ethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate?
ethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate has a molecular weight of 256.73 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102973414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).