tert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate

C17H28N4O2 — CID 103278697

IUPACtert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ncc2c(n1)CCCCCC2
InChIInChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)19-11-10-18-15-20-12-13-8-6-4-5-7-9-14(13)21-15/h12H,4-11H2,1-3H3,(H,19,22)(H,18,20,21)
InChIKeyKBKPSPZURLZVPP-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate

tert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate (PubChem CID 103278697) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate
PubChem CID103278697
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ncc2c(n1)CCCCCC2
InChIInChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)19-11-10-18-15-20-12-13-8-6-4-5-7-9-14(13)21-15/h12H,4-11H2,1-3H3,(H,19,22)(H,18,20,21)
InChIKeyKBKPSPZURLZVPP-UHFFFAOYSA-N
XLogP3.07
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate 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

tert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate
CID 103278679
tert-butyl N-[2-[(6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)amino]ethyl]carbamate
CID 103278721
tert-butyl N-[2-[(7,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-2-yl)amino]ethyl]carbamate
CID 103278718
tert-butyl N-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylamino)ethyl]carbamate
CID 114518201
tert-butyl N-[2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]ethyl]carbamate
CID 103278713
4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid
CID 114518096
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
CID 135268117
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
tert-butyl N-[2-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl]carbamate
CID 103278680
tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate
CID 114518194
tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate (CID 103278697) is tert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ncc2c(n1)CCCCCC2.
What is the InChIKey of tert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate?
The InChIKey is KBKPSPZURLZVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)19-11-10-18-15-20-12-13-8-6-4-5-7-9-14(13)21-15/h12H,4-11H2,1-3H3,(H,19,22)(H,18,20,21).
What are the key properties of tert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate?
tert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate has a molecular weight of 320.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate is sourced from PubChem (CID 103278697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).