ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate

C18H27N5O3 — CID 109352856

IUPACethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(N3CCCCCC3)ncn2)CC1
InChIInChI=1S/C18H27N5O3/c1-2-26-18(25)23-11-9-22(10-12-23)17(24)15-13-16(20-14-19-15)21-7-5-3-4-6-8-21/h13-14H,2-12H2,1H3
InChIKeyAEZBXQQZZSBPKQ-UHFFFAOYSA-N
MW361.45 g/mol
LogP1.77
Rot. Bonds3

About ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 109352856) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID109352856
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Nameethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(N3CCCCCC3)ncn2)CC1
InChIInChI=1S/C18H27N5O3/c1-2-26-18(25)23-11-9-22(10-12-23)17(24)15-13-16(20-14-19-15)21-7-5-3-4-6-8-21/h13-14H,2-12H2,1H3
InChIKeyAEZBXQQZZSBPKQ-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109345115
(4-methylpiperazin-1-yl)-(6-piperidin-1-ylpyrimidin-4-yl)methanone
CID 109341569
ethyl 4-[2-methyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109363656
1-[4-[6-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 109341019
4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345763
ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 109123810
azepan-1-yl-(6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109343493
ethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352795
ethyl 4-[6-[(2-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352823
ethyl 4-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112862923
(6-piperidin-1-ylpyrimidin-4-yl)-(1,4-thiazepan-4-yl)methanone
CID 127265950
ethyl 4-[6-(dipropylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352855

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate (CID 109352856) is ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(N3CCCCCC3)ncn2)CC1.
What is the InChIKey of ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is AEZBXQQZZSBPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-2-26-18(25)23-11-9-22(10-12-23)17(24)15-13-16(20-14-19-15)21-7-5-3-4-6-8-21/h13-14H,2-12H2,1H3.
What are the key properties of ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109352856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).