methyl 4-[3-(oxetan-3-ylamino)azetidin-1-yl]pyrimidine-5-carboxylate

C12H16N4O3 — CID 154788139

IUPACmethyl 4-[3-(oxetan-3-ylamino)azetidin-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1N1CC(NC2COC2)C1
InChIInChI=1S/C12H16N4O3/c1-18-12(17)10-2-13-7-14-11(10)16-3-8(4-16)15-9-5-19-6-9/h2,7-9,15H,3-6H2,1H3
InChIKeyBNFAKMYQHJHQQS-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.56
Rot. Bonds4

About methyl 4-[3-(oxetan-3-ylamino)azetidin-1-yl]pyrimidine-5-carboxylate

methyl 4-[3-(oxetan-3-ylamino)azetidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 154788139) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 4-[3-(oxetan-3-ylamino)azetidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(oxetan-3-ylamino)azetidin-1-yl]pyrimidine-5-carboxylate
PubChem CID154788139
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Namemethyl 4-[3-(oxetan-3-ylamino)azetidin-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1N1CC(NC2COC2)C1
InChIInChI=1S/C12H16N4O3/c1-18-12(17)10-2-13-7-14-11(10)16-3-8(4-16)15-9-5-19-6-9/h2,7-9,15H,3-6H2,1H3
InChIKeyBNFAKMYQHJHQQS-UHFFFAOYSA-N
XLogP-0.56
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 114214390
methyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate
CID 114214438
methyl 4-[2-(2H-tetrazol-5-yl)morpholin-4-yl]pyrimidine-5-carboxylate
CID 164692154
methyl 4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate
CID 114214778
1-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(oxetan-3-yl)azetidin-3-amine
CID 136571599
methyl 2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxylate
CID 124672500
methyl 4-(4-methylsulfonylpyrazol-1-yl)pyrimidine-5-carboxylate
CID 165472274
methyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate
CID 114214703
methyl 4-methylsulfanylpyrimidine-5-carboxylate
CID 130484620
methyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate
CID 114214786
ethane;methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-methylpyridine-3-carboxylate
CID 144575641
methyl 5-cyano-2-(4-methoxypiperidin-1-yl)pyridine-3-carboxylate
CID 170906680

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(oxetan-3-ylamino)azetidin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[3-(oxetan-3-ylamino)azetidin-1-yl]pyrimidine-5-carboxylate (CID 154788139) is methyl 4-[3-(oxetan-3-ylamino)azetidin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[3-(oxetan-3-ylamino)azetidin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[3-(oxetan-3-ylamino)azetidin-1-yl]pyrimidine-5-carboxylate is COC(=O)c1cncnc1N1CC(NC2COC2)C1.
What is the InChIKey of methyl 4-[3-(oxetan-3-ylamino)azetidin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is BNFAKMYQHJHQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-18-12(17)10-2-13-7-14-11(10)16-3-8(4-16)15-9-5-19-6-9/h2,7-9,15H,3-6H2,1H3.
What are the key properties of methyl 4-[3-(oxetan-3-ylamino)azetidin-1-yl]pyrimidine-5-carboxylate?
methyl 4-[3-(oxetan-3-ylamino)azetidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 264.28 g/mol, XLogP of -0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(oxetan-3-ylamino)azetidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 154788139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).