methyl 4-(1,4-dioxan-2-ylmethylamino)-6-methylpyrimidine-2-carboxylate

C12H17N3O4 — CID 66287050

IUPACmethyl 4-(1,4-dioxan-2-ylmethylamino)-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(NCC2COCCO2)n1
InChIInChI=1S/C12H17N3O4/c1-8-5-10(15-11(14-8)12(16)17-2)13-6-9-7-18-3-4-19-9/h5,9H,3-4,6-7H2,1-2H3,(H,13,14,15)
InChIKeyZADOPISSCRDNIS-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.40
Rot. Bonds4

About methyl 4-(1,4-dioxan-2-ylmethylamino)-6-methylpyrimidine-2-carboxylate

methyl 4-(1,4-dioxan-2-ylmethylamino)-6-methylpyrimidine-2-carboxylate (PubChem CID 66287050) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 4-(1,4-dioxan-2-ylmethylamino)-6-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,4-dioxan-2-ylmethylamino)-6-methylpyrimidine-2-carboxylate
PubChem CID66287050
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Namemethyl 4-(1,4-dioxan-2-ylmethylamino)-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(NCC2COCCO2)n1
InChIInChI=1S/C12H17N3O4/c1-8-5-10(15-11(14-8)12(16)17-2)13-6-9-7-18-3-4-19-9/h5,9H,3-4,6-7H2,1-2H3,(H,13,14,15)
InChIKeyZADOPISSCRDNIS-UHFFFAOYSA-N
XLogP0.40
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[(3-hydroxycyclopentyl)methylamino]-6-methylpyrimidine-2-carboxylate
CID 106127799
methyl 4-methyl-6-(2-morpholin-4-ylethylamino)pyrimidine-2-carboxylate
CID 66287425
methyl 4-methyl-6-[2-(methylamino)ethylamino]pyrimidine-2-carboxylate
CID 66284897
methyl 4-methyl-6-(piperidin-3-ylmethylamino)pyrimidine-2-carboxylate
CID 66285498
methyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112912533
methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate
CID 107194386
N-(1,4-dioxan-2-ylmethyl)-5-methylpyridazin-3-amine
CID 106549581
4-N-(1,4-dioxan-2-ylmethyl)-6-N-ethyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80967954
methyl 4-methyl-6-(methylamino)pyrimidine-2-carboxylate
CID 66284805
methyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate
CID 138466067
3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307925
ethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate
CID 83178983

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,4-dioxan-2-ylmethylamino)-6-methylpyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(1,4-dioxan-2-ylmethylamino)-6-methylpyrimidine-2-carboxylate (CID 66287050) is methyl 4-(1,4-dioxan-2-ylmethylamino)-6-methylpyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(1,4-dioxan-2-ylmethylamino)-6-methylpyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(1,4-dioxan-2-ylmethylamino)-6-methylpyrimidine-2-carboxylate is COC(=O)c1nc(C)cc(NCC2COCCO2)n1.
What is the InChIKey of methyl 4-(1,4-dioxan-2-ylmethylamino)-6-methylpyrimidine-2-carboxylate?
The InChIKey is ZADOPISSCRDNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8-5-10(15-11(14-8)12(16)17-2)13-6-9-7-18-3-4-19-9/h5,9H,3-4,6-7H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 4-(1,4-dioxan-2-ylmethylamino)-6-methylpyrimidine-2-carboxylate?
methyl 4-(1,4-dioxan-2-ylmethylamino)-6-methylpyrimidine-2-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,4-dioxan-2-ylmethylamino)-6-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 66287050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).