ethyl 4-[2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate

C18H27N5O3 — CID 109310285

IUPACethyl 4-[2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccnc(N3CCCC(C)C3)n2)CC1
InChIInChI=1S/C18H27N5O3/c1-3-26-18(25)22-11-9-21(10-12-22)16(24)15-6-7-19-17(20-15)23-8-4-5-14(2)13-23/h6-7,14H,3-5,8-13H2,1-2H3
InChIKeyJQTSOHNDTJONRU-UHFFFAOYSA-N
MW361.45 g/mol
LogP1.63
Rot. Bonds3

About ethyl 4-[2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 109310285) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is ethyl 4-[2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID109310285
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Nameethyl 4-[2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccnc(N3CCCC(C)C3)n2)CC1
InChIInChI=1S/C18H27N5O3/c1-3-26-18(25)22-11-9-21(10-12-22)16(24)15-6-7-19-17(20-15)23-8-4-5-14(2)13-23/h6-7,14H,3-5,8-13H2,1-2H3
InChIKeyJQTSOHNDTJONRU-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

(4-methylpiperazin-1-yl)-[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109302257
[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109310659
ethyl 4-[6-methyl-2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109332006
ethyl 4-[4-(piperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109298454
(4-benzylpiperazin-1-yl)-[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109309444
ethyl 4-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302237
ethyl 4-[4-(4-ethylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302562
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109310002
ethyl 4-[4-(2-ethylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109310228
ethyl 4-[[2-(3-methylpiperidine-1-carbonyl)-4-pyridinyl]amino]piperidine-1-carboxylate
CID 109215872
N-tert-butyl-2-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109311314
ethyl 4-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112923357

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate (CID 109310285) is ethyl 4-[2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccnc(N3CCCC(C)C3)n2)CC1.
What is the InChIKey of ethyl 4-[2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is JQTSOHNDTJONRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-3-26-18(25)22-11-9-21(10-12-22)16(24)15-6-7-19-17(20-15)23-8-4-5-14(2)13-23/h6-7,14H,3-5,8-13H2,1-2H3.
What are the key properties of ethyl 4-[2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]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-[2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109310285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).