methyl 4-[[1-(2-oxopiperidine-4-carbonyl)azocan-3-yl]amino]pyrimidine-2-carboxylate

C19H27N5O4 — CID 154786835

IUPACmethyl 4-[[1-(2-oxopiperidine-4-carbonyl)azocan-3-yl]amino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NC2CCCCCN(C(=O)C3CCNC(=O)C3)C2)n1
InChIInChI=1S/C19H27N5O4/c1-28-19(27)17-21-9-7-15(23-17)22-14-5-3-2-4-10-24(12-14)18(26)13-6-8-20-16(25)11-13/h7,9,13-14H,2-6,8,10-12H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyPDQCIAHLXGTPNP-UHFFFAOYSA-N
MW389.46 g/mol
LogP0.97
Rot. Bonds4

About methyl 4-[[1-(2-oxopiperidine-4-carbonyl)azocan-3-yl]amino]pyrimidine-2-carboxylate

methyl 4-[[1-(2-oxopiperidine-4-carbonyl)azocan-3-yl]amino]pyrimidine-2-carboxylate (PubChem CID 154786835) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is methyl 4-[[1-(2-oxopiperidine-4-carbonyl)azocan-3-yl]amino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-(2-oxopiperidine-4-carbonyl)azocan-3-yl]amino]pyrimidine-2-carboxylate
PubChem CID154786835
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Namemethyl 4-[[1-(2-oxopiperidine-4-carbonyl)azocan-3-yl]amino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NC2CCCCCN(C(=O)C3CCNC(=O)C3)C2)n1
InChIInChI=1S/C19H27N5O4/c1-28-19(27)17-21-9-7-15(23-17)22-14-5-3-2-4-10-24(12-14)18(26)13-6-8-20-16(25)11-13/h7,9,13-14H,2-6,8,10-12H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyPDQCIAHLXGTPNP-UHFFFAOYSA-N
XLogP0.97
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[1-(2-oxopiperidine-4-carbonyl)azocan-3-yl]amino]pyrimidine-2-carboxylate with MolForge

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Related Compounds

methyl 4-[(1-methylpiperidin-3-yl)amino]pyrimidine-2-carboxylate
CID 66284636
methyl 4-[(3-ethylcyclohexyl)amino]pyrimidine-2-carboxylate
CID 66287288
3-[[2-(methoxymethyl)pyrimidin-4-yl]amino]piperidine-1-carboxamide
CID 138022710
methyl 4-(dicyclopropylmethylamino)pyrimidine-2-carboxylate
CID 66285647
[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-cyclopentylmethanone
CID 133367003
methyl 4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidine-2-carboxylate
CID 66286445
methyl 4-methyl-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-2-carboxylate
CID 66285041
cyclohexyl-[3-[(6,7-dimethoxyquinolin-4-yl)amino]pyrrolidin-1-yl]methanone
CID 166237055
methyl 4-[[2-(aminomethyl)cyclopentyl]amino]pyrimidine-2-carboxylate
CID 66285311
4-(3-benzylpiperidine-1-carbonyl)piperidin-2-one
CID 136514886
methyl 4-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-2-carboxylate
CID 114138490
methyl 4-[(2-methyl-3-piperidin-1-ylpropyl)amino]pyrimidine-2-carboxylate
CID 66286242

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2-oxopiperidine-4-carbonyl)azocan-3-yl]amino]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[[1-(2-oxopiperidine-4-carbonyl)azocan-3-yl]amino]pyrimidine-2-carboxylate (CID 154786835) is methyl 4-[[1-(2-oxopiperidine-4-carbonyl)azocan-3-yl]amino]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[[1-(2-oxopiperidine-4-carbonyl)azocan-3-yl]amino]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[[1-(2-oxopiperidine-4-carbonyl)azocan-3-yl]amino]pyrimidine-2-carboxylate is COC(=O)c1nccc(NC2CCCCCN(C(=O)C3CCNC(=O)C3)C2)n1.
What is the InChIKey of methyl 4-[[1-(2-oxopiperidine-4-carbonyl)azocan-3-yl]amino]pyrimidine-2-carboxylate?
The InChIKey is PDQCIAHLXGTPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-28-19(27)17-21-9-7-15(23-17)22-14-5-3-2-4-10-24(12-14)18(26)13-6-8-20-16(25)11-13/h7,9,13-14H,2-6,8,10-12H2,1H3,(H,20,25)(H,21,22,23).
What are the key properties of methyl 4-[[1-(2-oxopiperidine-4-carbonyl)azocan-3-yl]amino]pyrimidine-2-carboxylate?
methyl 4-[[1-(2-oxopiperidine-4-carbonyl)azocan-3-yl]amino]pyrimidine-2-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(2-oxopiperidine-4-carbonyl)azocan-3-yl]amino]pyrimidine-2-carboxylate is sourced from PubChem (CID 154786835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).