ethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate

C14H21N3O4 — CID 104705516

IUPACethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCC2(OC)CCOC2)nc1C
InChIInChI=1S/C14H21N3O4/c1-4-21-12(18)11-7-15-13(17-10(11)2)16-8-14(19-3)5-6-20-9-14/h7H,4-6,8-9H2,1-3H3,(H,15,16,17)
InChIKeyPCZJGQGRLLUQAZ-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.18
Rot. Bonds6

About ethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate

ethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate (PubChem CID 104705516) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate
PubChem CID104705516
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nameethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCC2(OC)CCOC2)nc1C
InChIInChI=1S/C14H21N3O4/c1-4-21-12(18)11-7-15-13(17-10(11)2)16-8-14(19-3)5-6-20-9-14/h7H,4-6,8-9H2,1-3H3,(H,15,16,17)
InChIKeyPCZJGQGRLLUQAZ-UHFFFAOYSA-N
XLogP1.18
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(1-hydroxycyclopentyl)methylamino]-4-methylpyrimidine-5-carboxylate
CID 83180495
ethyl 4-methyl-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxylate
CID 17121387
ethyl 4-methyl-2-[(2-methylthiolan-2-yl)methylamino]pyrimidine-5-carboxylate
CID 83180321
ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
4-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-3-carboxylic acid
CID 104762255
ethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate
CID 83178983
ethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate
CID 104765070
ethyl 4-[(4-methoxyoxan-4-yl)methylamino]-6-methylquinoline-3-carboxylate
CID 133400044
ethyl 2-(2-ethylbutylamino)-4-methylpyrimidine-5-carboxylate
CID 115967543
ethyl 4-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-5-carboxylate
CID 103943012
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate
CID 83178372

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate (CID 104705516) is ethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCC2(OC)CCOC2)nc1C.
What is the InChIKey of ethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate?
The InChIKey is PCZJGQGRLLUQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-4-21-12(18)11-7-15-13(17-10(11)2)16-8-14(19-3)5-6-20-9-14/h7H,4-6,8-9H2,1-3H3,(H,15,16,17).
What are the key properties of ethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate?
ethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 104705516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).