ethyl 4-[5-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate

C18H27N5O3 — CID 109261929

IUPACethyl 4-[5-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(C(=O)N3CCCC(C)C3)cn2)CC1
InChIInChI=1S/C18H27N5O3/c1-3-26-18(25)22-9-7-21(8-10-22)17-19-11-15(12-20-17)16(24)23-6-4-5-14(2)13-23/h11-12,14H,3-10,13H2,1-2H3
InChIKeyPGFGOHJRRGHKND-UHFFFAOYSA-N
MW361.45 g/mol
LogP1.63
Rot. Bonds3

About ethyl 4-[5-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[5-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 109261929) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is ethyl 4-[5-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID109261929
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Nameethyl 4-[5-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(C(=O)N3CCCC(C)C3)cn2)CC1
InChIInChI=1S/C18H27N5O3/c1-3-26-18(25)22-9-7-21(8-10-22)17-19-11-15(12-20-17)16(24)23-6-4-5-14(2)13-23/h11-12,14H,3-10,13H2,1-2H3
InChIKeyPGFGOHJRRGHKND-UHFFFAOYSA-N
XLogP1.63
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methylpiperidin-1-yl)-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]methanone
CID 109262221
[2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 109262111
[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 109264110
ethyl 4-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112923357
(3-methylpiperidin-1-yl)-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109160628
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone
CID 51872878
ethyl 4-[2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109310285
(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 669383
ethyl 4-[6-methyl-2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109332006
ethyl 4-[[2-(3-methylpiperidine-1-carbonyl)-4-pyridinyl]amino]piperidine-1-carboxylate
CID 109215872
ethyl 4-[5-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 109261942
[2-[benzyl(methyl)amino]pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 109256784

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 109261929) is ethyl 4-[5-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncc(C(=O)N3CCCC(C)C3)cn2)CC1.
What is the InChIKey of ethyl 4-[5-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is PGFGOHJRRGHKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-3-26-18(25)22-9-7-21(8-10-22)17-19-11-15(12-20-17)16(24)23-6-4-5-14(2)13-23/h11-12,14H,3-10,13H2,1-2H3.
What are the key properties of ethyl 4-[5-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[5-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 109261929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).