butyl 2-[[4-(azepan-1-yl)pyrimidin-2-yl]-piperidin-4-ylamino]acetate

C21H35N5O2 — CID 66903993

IUPACbutyl 2-[[4-(azepan-1-yl)pyrimidin-2-yl]-piperidin-4-ylamino]acetate
SMILESCCCCOC(=O)CN(c1nccc(N2CCCCCC2)n1)C1CCNCC1
InChIInChI=1S/C21H35N5O2/c1-2-3-16-28-20(27)17-26(18-8-11-22-12-9-18)21-23-13-10-19(24-21)25-14-6-4-5-7-15-25/h10,13,18,22H,2-9,11-12,14-17H2,1H3
InChIKeyDVILFNBTLFUPCB-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.76
Rot. Bonds8

About butyl 2-[[4-(azepan-1-yl)pyrimidin-2-yl]-piperidin-4-ylamino]acetate

butyl 2-[[4-(azepan-1-yl)pyrimidin-2-yl]-piperidin-4-ylamino]acetate (PubChem CID 66903993) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is butyl 2-[[4-(azepan-1-yl)pyrimidin-2-yl]-piperidin-4-ylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[[4-(azepan-1-yl)pyrimidin-2-yl]-piperidin-4-ylamino]acetate
PubChem CID66903993
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Namebutyl 2-[[4-(azepan-1-yl)pyrimidin-2-yl]-piperidin-4-ylamino]acetate
SMILESCCCCOC(=O)CN(c1nccc(N2CCCCCC2)n1)C1CCNCC1
InChIInChI=1S/C21H35N5O2/c1-2-3-16-28-20(27)17-26(18-8-11-22-12-9-18)21-23-13-10-19(24-21)25-14-6-4-5-7-15-25/h10,13,18,22H,2-9,11-12,14-17H2,1H3
InChIKeyDVILFNBTLFUPCB-UHFFFAOYSA-N
XLogP2.76
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[[4-(azepan-1-yl)pyrimidin-2-yl]-piperidin-4-ylamino]acetate?
The IUPAC name of butyl 2-[[4-(azepan-1-yl)pyrimidin-2-yl]-piperidin-4-ylamino]acetate (CID 66903993) is butyl 2-[[4-(azepan-1-yl)pyrimidin-2-yl]-piperidin-4-ylamino]acetate.
What is the SMILES notation for butyl 2-[[4-(azepan-1-yl)pyrimidin-2-yl]-piperidin-4-ylamino]acetate?
The canonical SMILES for butyl 2-[[4-(azepan-1-yl)pyrimidin-2-yl]-piperidin-4-ylamino]acetate is CCCCOC(=O)CN(c1nccc(N2CCCCCC2)n1)C1CCNCC1.
What is the InChIKey of butyl 2-[[4-(azepan-1-yl)pyrimidin-2-yl]-piperidin-4-ylamino]acetate?
The InChIKey is DVILFNBTLFUPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-2-3-16-28-20(27)17-26(18-8-11-22-12-9-18)21-23-13-10-19(24-21)25-14-6-4-5-7-15-25/h10,13,18,22H,2-9,11-12,14-17H2,1H3.
What are the key properties of butyl 2-[[4-(azepan-1-yl)pyrimidin-2-yl]-piperidin-4-ylamino]acetate?
butyl 2-[[4-(azepan-1-yl)pyrimidin-2-yl]-piperidin-4-ylamino]acetate has a molecular weight of 389.54 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[4-(azepan-1-yl)pyrimidin-2-yl]-piperidin-4-ylamino]acetate is sourced from PubChem (CID 66903993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).