ethyl 2-[4-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]acetate

C19H31N5O2 — CID 133346435

IUPACethyl 2-[4-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(c2cc(N3CCCC(C)C3)ncn2)CC1
InChIInChI=1S/C19H31N5O2/c1-3-26-19(25)14-22-7-5-9-23(11-10-22)17-12-18(21-15-20-17)24-8-4-6-16(2)13-24/h12,15-16H,3-11,13-14H2,1-2H3
InChIKeyBHRXROAMTJWLJP-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.79
Rot. Bonds5

About ethyl 2-[4-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]acetate

ethyl 2-[4-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]acetate (PubChem CID 133346435) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is ethyl 2-[4-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]acetate
PubChem CID133346435
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Nameethyl 2-[4-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(c2cc(N3CCCC(C)C3)ncn2)CC1
InChIInChI=1S/C19H31N5O2/c1-3-26-19(25)14-22-7-5-9-23(11-10-22)17-12-18(21-15-20-17)24-8-4-6-16(2)13-24/h12,15-16H,3-11,13-14H2,1-2H3
InChIKeyBHRXROAMTJWLJP-UHFFFAOYSA-N
XLogP1.79
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]acetate (CID 133346435) is ethyl 2-[4-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]acetate is CCOC(=O)CN1CCCN(c2cc(N3CCCC(C)C3)ncn2)CC1.
What is the InChIKey of ethyl 2-[4-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]acetate?
The InChIKey is BHRXROAMTJWLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-3-26-19(25)14-22-7-5-9-23(11-10-22)17-12-18(21-15-20-17)24-8-4-6-16(2)13-24/h12,15-16H,3-11,13-14H2,1-2H3.
What are the key properties of ethyl 2-[4-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]acetate?
ethyl 2-[4-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]acetate has a molecular weight of 361.49 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 133346435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).