methyl 2-[[1-(2,2-difluorocyclobutanecarbonyl)azocan-3-yl]amino]pyrimidine-5-carboxylate

C18H24F2N4O3 — CID 138007610

IUPACmethyl 2-[[1-(2,2-difluorocyclobutanecarbonyl)azocan-3-yl]amino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(NC2CCCCCN(C(=O)C3CCC3(F)F)C2)nc1
InChIInChI=1S/C18H24F2N4O3/c1-27-16(26)12-9-21-17(22-10-12)23-13-5-3-2-4-8-24(11-13)15(25)14-6-7-18(14,19)20/h9-10,13-14H,2-8,11H2,1H3,(H,21,22,23)
InChIKeyKLVAGSMAGSODNJ-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.49
Rot. Bonds4

About methyl 2-[[1-(2,2-difluorocyclobutanecarbonyl)azocan-3-yl]amino]pyrimidine-5-carboxylate

methyl 2-[[1-(2,2-difluorocyclobutanecarbonyl)azocan-3-yl]amino]pyrimidine-5-carboxylate (PubChem CID 138007610) has the molecular formula C18H24F2N4O3 and a molecular weight of 382.41 g/mol. Its IUPAC name is methyl 2-[[1-(2,2-difluorocyclobutanecarbonyl)azocan-3-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(2,2-difluorocyclobutanecarbonyl)azocan-3-yl]amino]pyrimidine-5-carboxylate
PubChem CID138007610
Molecular FormulaC18H24F2N4O3
Molecular Weight382.41 g/mol
Exact Mass382.18
IUPAC Namemethyl 2-[[1-(2,2-difluorocyclobutanecarbonyl)azocan-3-yl]amino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(NC2CCCCCN(C(=O)C3CCC3(F)F)C2)nc1
InChIInChI=1S/C18H24F2N4O3/c1-27-16(26)12-9-21-17(22-10-12)23-13-5-3-2-4-8-24(11-13)15(25)14-6-7-18(14,19)20/h9-10,13-14H,2-8,11H2,1H3,(H,21,22,23)
InChIKeyKLVAGSMAGSODNJ-UHFFFAOYSA-N
XLogP2.49
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[1-(2,2-difluorocyclobutanecarbonyl)azocan-3-yl]amino]pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 4-[[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595352
1-[4-[2-(cycloheptylamino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254645
[2-(cycloheptylamino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 109250708
2-(cycloheptylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide
CID 109251731
ethyl 4-[[1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595487
methyl 6-(cyclopentylamino)pyridine-3-carboxylate
CID 154654018
methyl 2-(2,2-difluorocyclopropyl)pyrimidine-5-carboxylate
CID 178137593
[3-[(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]-[1-(2-methoxyphenyl)cyclopropyl]methanone
CID 167897093
methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109249854
methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 164636830
[2-(2-methoxyethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249905
[2-(cyclohexylamino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109250530

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2,2-difluorocyclobutanecarbonyl)azocan-3-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[[1-(2,2-difluorocyclobutanecarbonyl)azocan-3-yl]amino]pyrimidine-5-carboxylate (CID 138007610) is methyl 2-[[1-(2,2-difluorocyclobutanecarbonyl)azocan-3-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[[1-(2,2-difluorocyclobutanecarbonyl)azocan-3-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[[1-(2,2-difluorocyclobutanecarbonyl)azocan-3-yl]amino]pyrimidine-5-carboxylate is COC(=O)c1cnc(NC2CCCCCN(C(=O)C3CCC3(F)F)C2)nc1.
What is the InChIKey of methyl 2-[[1-(2,2-difluorocyclobutanecarbonyl)azocan-3-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is KLVAGSMAGSODNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O3/c1-27-16(26)12-9-21-17(22-10-12)23-13-5-3-2-4-8-24(11-13)15(25)14-6-7-18(14,19)20/h9-10,13-14H,2-8,11H2,1H3,(H,21,22,23).
What are the key properties of methyl 2-[[1-(2,2-difluorocyclobutanecarbonyl)azocan-3-yl]amino]pyrimidine-5-carboxylate?
methyl 2-[[1-(2,2-difluorocyclobutanecarbonyl)azocan-3-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 382.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2,2-difluorocyclobutanecarbonyl)azocan-3-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 138007610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).