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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]pyrimidin-4-amine
CID 72876657
(S)-4-Isopropyl-3-{2-[(S)-1-(1-isopropyl-piperidin-4-yl)-ethylamino]-pyrimidin-4-yl}-oxazolidin-2-one
CID 86730274
4-[2-(6-Aminohexylamino)-4-pyrimidyl]-morpholine
CID 459123
Methyl {4-[4-(ethylamino)pyrimidin-2-yl]-2-oxopiperazin-1-yl}acetate
CID 50964777
Methyl (4-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}piperidin-1-yl)acetate
CID 50971847
ethyl 4-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
CID 164643114
Ethyl 2-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methylamino]acetate
CID 54055633
Fluoro 2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]amino]-2,2-difluoroacetate
CID 87603148
Ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
CID 138014234
2-(4,4-difluoroazepan-1-yl)-N-(oxan-3-yl)pyrimidin-4-amine
CID 139020893
2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 171696606
2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 171696649

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).