1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine

C24H30N6O2 — CID 90722286

IUPAC1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine
SMILESCc1cc(C(C)NC(C)(CNCc2ccccc2)CC2=COCO2)nc(-n2ccnc2)n1
InChIInChI=1S/C24H30N6O2/c1-18-11-22(28-23(27-18)30-10-9-25-16-30)19(2)29-24(3,12-21-14-31-17-32-21)15-26-13-20-7-5-4-6-8-20/h4-11,14,16,19,26,29H,12-13,15,17H2,1-3H3
InChIKeyKJNOOECLFOTSCM-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.41
Rot. Bonds10

About 1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine

1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine (PubChem CID 90722286) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine
PubChem CID90722286
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine
SMILESCc1cc(C(C)NC(C)(CNCc2ccccc2)CC2=COCO2)nc(-n2ccnc2)n1
InChIInChI=1S/C24H30N6O2/c1-18-11-22(28-23(27-18)30-10-9-25-16-30)19(2)29-24(3,12-21-14-31-17-32-21)15-26-13-20-7-5-4-6-8-20/h4-11,14,16,19,26,29H,12-13,15,17H2,1-3H3
InChIKeyKJNOOECLFOTSCM-UHFFFAOYSA-N
XLogP3.41
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine?
The IUPAC name of 1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine (CID 90722286) is 1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine is Cc1cc(C(C)NC(C)(CNCc2ccccc2)CC2=COCO2)nc(-n2ccnc2)n1.
What is the InChIKey of 1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine?
The InChIKey is KJNOOECLFOTSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-18-11-22(28-23(27-18)30-10-9-25-16-30)19(2)29-24(3,12-21-14-31-17-32-21)15-26-13-20-7-5-4-6-8-20/h4-11,14,16,19,26,29H,12-13,15,17H2,1-3H3.
What are the key properties of 1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine?
1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine has a molecular weight of 434.54 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine is sourced from PubChem (CID 90722286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).