methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate

C12H17N3O4 — CID 104762745

IUPACmethyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCC2(OC)CCOC2)n1
InChIInChI=1S/C12H17N3O4/c1-17-11(16)10-13-5-3-9(15-10)14-7-12(18-2)4-6-19-8-12/h3,5H,4,6-8H2,1-2H3,(H,13,14,15)
InChIKeyVGXOCYKYROBIEI-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.48
Rot. Bonds5

About methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate

methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate (PubChem CID 104762745) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate
PubChem CID104762745
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Namemethyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCC2(OC)CCOC2)n1
InChIInChI=1S/C12H17N3O4/c1-17-11(16)10-13-5-3-9(15-10)14-7-12(18-2)4-6-19-8-12/h3,5H,4,6-8H2,1-2H3,(H,13,14,15)
InChIKeyVGXOCYKYROBIEI-UHFFFAOYSA-N
XLogP0.48
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]pyridin-2-amine
CID 104762670
2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carboxylic acid
CID 104762268
2-cyclopropyl-N-[(4-methoxyoxan-4-yl)methyl]pyrimidin-4-amine
CID 133400059
4-N-[(3-methoxyoxolan-3-yl)methyl]-6-N-methylpyrimidine-4,6-diamine
CID 104767329
6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]pyrazin-2-amine
CID 104705608
N-[(3-methoxyoxolan-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine
CID 113450436
N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 104705614
5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid
CID 114919956
N-ethyl-4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carboxamide
CID 104705688
2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]pyridin-4-amine
CID 104764554
N-[(3-methoxyoxolan-3-yl)methyl]-4-propan-2-yloxypyrimidin-2-amine
CID 104762705
ethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate
CID 104705516

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate (CID 104762745) is methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate is COC(=O)c1nccc(NCC2(OC)CCOC2)n1.
What is the InChIKey of methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate?
The InChIKey is VGXOCYKYROBIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-17-11(16)10-13-5-3-9(15-10)14-7-12(18-2)4-6-19-8-12/h3,5H,4,6-8H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate?
methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate is sourced from PubChem (CID 104762745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).