ethyl 2-chloro-4-(oxan-4-ylamino)pyrimidine-5-carboxylate

C12H16ClN3O3 — CID 135151309

IUPACethyl 2-chloro-4-(oxan-4-ylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1NC1CCOCC1
InChIInChI=1S/C12H16ClN3O3/c1-2-19-11(17)9-7-14-12(13)16-10(9)15-8-3-5-18-6-4-8/h7-8H,2-6H2,1H3,(H,14,15,16)
InChIKeyHQQZQIWGYGYWOH-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.90
Rot. Bonds4

About ethyl 2-chloro-4-(oxan-4-ylamino)pyrimidine-5-carboxylate

ethyl 2-chloro-4-(oxan-4-ylamino)pyrimidine-5-carboxylate (PubChem CID 135151309) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is ethyl 2-chloro-4-(oxan-4-ylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-(oxan-4-ylamino)pyrimidine-5-carboxylate
PubChem CID135151309
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Nameethyl 2-chloro-4-(oxan-4-ylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1NC1CCOCC1
InChIInChI=1S/C12H16ClN3O3/c1-2-19-11(17)9-7-14-12(13)16-10(9)15-8-3-5-18-6-4-8/h7-8H,2-6H2,1H3,(H,14,15,16)
InChIKeyHQQZQIWGYGYWOH-UHFFFAOYSA-N
XLogP1.90
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-chloro-4-(oxan-4-ylamino)pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-(oxan-4-ylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-(oxan-4-ylamino)pyrimidine-5-carboxylate (CID 135151309) is ethyl 2-chloro-4-(oxan-4-ylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-(oxan-4-ylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-(oxan-4-ylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cl)nc1NC1CCOCC1.
What is the InChIKey of ethyl 2-chloro-4-(oxan-4-ylamino)pyrimidine-5-carboxylate?
The InChIKey is HQQZQIWGYGYWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-2-19-11(17)9-7-14-12(13)16-10(9)15-8-3-5-18-6-4-8/h7-8H,2-6H2,1H3,(H,14,15,16).
What are the key properties of ethyl 2-chloro-4-(oxan-4-ylamino)pyrimidine-5-carboxylate?
ethyl 2-chloro-4-(oxan-4-ylamino)pyrimidine-5-carboxylate has a molecular weight of 285.73 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-(oxan-4-ylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 135151309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).