methyl 2-[4-(2-methylpyrimidin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate

C18H27N5O3 — CID 138381263

IUPACmethyl 2-[4-(2-methylpyrimidin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCCC1C(=O)N1CCCN(c2ccnc(C)n2)CC1
InChIInChI=1S/C18H27N5O3/c1-14-19-8-7-16(20-14)21-9-5-10-22(13-12-21)17(24)15-6-3-4-11-23(15)18(25)26-2/h7-8,15H,3-6,9-13H2,1-2H3
InChIKeyPYPQGQAZNKCGGM-UHFFFAOYSA-N
MW361.45 g/mol
LogP1.44
Rot. Bonds2

About methyl 2-[4-(2-methylpyrimidin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate

methyl 2-[4-(2-methylpyrimidin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate (PubChem CID 138381263) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is methyl 2-[4-(2-methylpyrimidin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methylpyrimidin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
PubChem CID138381263
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Namemethyl 2-[4-(2-methylpyrimidin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCCC1C(=O)N1CCCN(c2ccnc(C)n2)CC1
InChIInChI=1S/C18H27N5O3/c1-14-19-8-7-16(20-14)21-9-5-10-22(13-12-21)17(24)15-6-3-4-11-23(15)18(25)26-2/h7-8,15H,3-6,9-13H2,1-2H3
InChIKeyPYPQGQAZNKCGGM-UHFFFAOYSA-N
XLogP1.44
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 44550100
methyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 110754503
1-(2-methylpyrimidin-4-yl)azepane
CID 126972484
1-cyclopentyl-4-(2-methylpyrimidin-4-yl)-1,4-diazepane
CID 154742612
methanamine;2-methyl-4-pyrrolidin-1-ylpyrimidine
CID 143912521
(2S)-1-(2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94586857
(2R)-1-(2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94586856
N-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]cyclohexanecarboxamide
CID 146126539
1-(2-methylpyrimidin-4-yl)piperidine-2-carboxamide
CID 110269417
methyl 2-(4-phenylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 134793006
methyl 2-[4-(4-methyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 90648666
[(2S,3S)-2-ethyloxan-3-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 129479414

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methylpyrimidin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of methyl 2-[4-(2-methylpyrimidin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate (CID 138381263) is methyl 2-[4-(2-methylpyrimidin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 2-[4-(2-methylpyrimidin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 2-[4-(2-methylpyrimidin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate is COC(=O)N1CCCCC1C(=O)N1CCCN(c2ccnc(C)n2)CC1.
What is the InChIKey of methyl 2-[4-(2-methylpyrimidin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is PYPQGQAZNKCGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-14-19-8-7-16(20-14)21-9-5-10-22(13-12-21)17(24)15-6-3-4-11-23(15)18(25)26-2/h7-8,15H,3-6,9-13H2,1-2H3.
What are the key properties of methyl 2-[4-(2-methylpyrimidin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate?
methyl 2-[4-(2-methylpyrimidin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methylpyrimidin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 138381263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).