methyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate

C12H17N3O4 — CID 114214786

IUPACmethyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1NCC1(O)CCOCC1
InChIInChI=1S/C12H17N3O4/c1-18-11(16)9-6-13-8-15-10(9)14-7-12(17)2-4-19-5-3-12/h6,8,17H,2-5,7H2,1H3,(H,13,14,15)
InChIKeyZHXONEREWVMQGS-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.22
Rot. Bonds4

About methyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate

methyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate (PubChem CID 114214786) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate
PubChem CID114214786
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Namemethyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1NCC1(O)CCOCC1
InChIInChI=1S/C12H17N3O4/c1-18-11(16)9-6-13-8-15-10(9)14-7-12(17)2-4-19-5-3-12/h6,8,17H,2-5,7H2,1H3,(H,13,14,15)
InChIKeyZHXONEREWVMQGS-UHFFFAOYSA-N
XLogP0.22
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(5-fluoropyrimidin-4-yl)amino]methyl]oxan-4-ol
CID 172899263
3-[[(5-chloropyrimidin-4-yl)amino]methyl]oxolan-3-ol
CID 102975946
methyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate
CID 114214892
4-[[[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]amino]methyl]oxan-4-ol
CID 81132173
methyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate
CID 114213984
4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]oxan-4-ol
CID 78929377
4-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]oxan-4-ol
CID 81130220
methyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate
CID 114214881
5-chloro-6-[(4-hydroxyoxan-4-yl)methylamino]pyridine-3-carboxamide
CID 133294647
4-[[(3,5-dichloro-2-pyridinyl)amino]methyl]oxan-4-ol
CID 81130477
methyl 4-chloro-2-[(4-hydroxyoxan-4-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 79003353
4-[(1-ethylcyclopentyl)methylamino]pyrimidine-5-carboxylic acid
CID 114214842

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate (CID 114214786) is methyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate is COC(=O)c1cncnc1NCC1(O)CCOCC1.
What is the InChIKey of methyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate?
The InChIKey is ZHXONEREWVMQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-18-11(16)9-6-13-8-15-10(9)14-7-12(17)2-4-19-5-3-12/h6,8,17H,2-5,7H2,1H3,(H,13,14,15).
What are the key properties of methyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate?
methyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 114214786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).