ethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate

C13H19N3O4 — CID 83178983

IUPACethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCC2COCCO2)nc1C
InChIInChI=1S/C13H19N3O4/c1-3-19-12(17)11-7-15-13(16-9(11)2)14-6-10-8-18-4-5-20-10/h7,10H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyPKDBPEOBKJNVCV-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.79
Rot. Bonds5

About ethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate

ethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate (PubChem CID 83178983) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate
PubChem CID83178983
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Nameethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCC2COCCO2)nc1C
InChIInChI=1S/C13H19N3O4/c1-3-19-12(17)11-7-15-13(16-9(11)2)14-6-10-8-18-4-5-20-10/h7,10H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyPKDBPEOBKJNVCV-UHFFFAOYSA-N
XLogP0.79
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate (CID 83178983) is ethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCC2COCCO2)nc1C.
What is the InChIKey of ethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate?
The InChIKey is PKDBPEOBKJNVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-19-12(17)11-7-15-13(16-9(11)2)14-6-10-8-18-4-5-20-10/h7,10H,3-6,8H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate?
ethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 83178983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).