1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclohexane-1,2-diamine

C25H43N5 — CID 66902604

IUPAC1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclohexane-1,2-diamine
SMILESCCC(CC)CNC1CCCCC1(N)c1nc2c(c(N3CCCCCC3)n1)CCC2
InChIInChI=1S/C25H43N5/c1-3-19(4-2)18-27-22-14-7-8-15-25(22,26)24-28-21-13-11-12-20(21)23(29-24)30-16-9-5-6-10-17-30/h19,22,27H,3-18,26H2,1-2H3
InChIKeyFLWPSJIMHRCBJF-UHFFFAOYSA-N
MW413.65 g/mol
LogP4.47
Rot. Bonds7

About 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclohexane-1,2-diamine

1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclohexane-1,2-diamine (PubChem CID 66902604) has the molecular formula C25H43N5 and a molecular weight of 413.65 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclohexane-1,2-diamine
PubChem CID66902604
Molecular FormulaC25H43N5
Molecular Weight413.65 g/mol
Exact Mass413.35
IUPAC Name1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclohexane-1,2-diamine
SMILESCCC(CC)CNC1CCCCC1(N)c1nc2c(c(N3CCCCCC3)n1)CCC2
InChIInChI=1S/C25H43N5/c1-3-19(4-2)18-27-22-14-7-8-15-25(22,26)24-28-21-13-11-12-20(21)23(29-24)30-16-9-5-6-10-17-30/h19,22,27H,3-18,26H2,1-2H3
InChIKeyFLWPSJIMHRCBJF-UHFFFAOYSA-N
XLogP4.47
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.65
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclohexane-1,2-diamine?
The IUPAC name of 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclohexane-1,2-diamine (CID 66902604) is 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclohexane-1,2-diamine.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclohexane-1,2-diamine?
The canonical SMILES for 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclohexane-1,2-diamine is CCC(CC)CNC1CCCCC1(N)c1nc2c(c(N3CCCCCC3)n1)CCC2.
What is the InChIKey of 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclohexane-1,2-diamine?
The InChIKey is FLWPSJIMHRCBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5/c1-3-19(4-2)18-27-22-14-7-8-15-25(22,26)24-28-21-13-11-12-20(21)23(29-24)30-16-9-5-6-10-17-30/h19,22,27H,3-18,26H2,1-2H3.
What are the key properties of 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclohexane-1,2-diamine?
1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclohexane-1,2-diamine has a molecular weight of 413.65 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 66902604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).