5-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine

C22H20N4O3 — CID 3233254

IUPAC5-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
SMILESCOc1ccc2[nH]cc(CCNc3ncncc3-c3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C22H20N4O3/c1-27-16-3-4-19-17(9-16)15(10-25-19)6-7-24-22-18(11-23-12-26-22)14-2-5-20-21(8-14)29-13-28-20/h2-5,8-12,25H,6-7,13H2,1H3,(H,23,24,26)
InChIKeyLXRGSBCXKYEARW-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.02
Rot. Bonds6

About 5-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine

5-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine (PubChem CID 3233254) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
PubChem CID3233254
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
SMILESCOc1ccc2[nH]cc(CCNc3ncncc3-c3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C22H20N4O3/c1-27-16-3-4-19-17(9-16)15(10-25-19)6-7-24-22-18(11-23-12-26-22)14-2-5-20-21(8-14)29-13-28-20/h2-5,8-12,25H,6-7,13H2,1H3,(H,23,24,26)
InChIKeyLXRGSBCXKYEARW-UHFFFAOYSA-N
XLogP4.02
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(dimethylamino)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
CID 3232824
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine
CID 3232604
7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione
CID 57329531
2-(furan-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine
CID 3235047
2-[2-[(dimethylamino)methyl]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine
CID 3233226
[6-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 135100266
4-amino-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-6-methyl-1,2,4-triazin-5-one
CID 4979636
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 7335769
N-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine
CID 75384889
4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile
CID 24850006
3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 18923868
3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 71754627

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine (CID 3233254) is 5-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine is COc1ccc2[nH]cc(CCNc3ncncc3-c3ccc4c(c3)OCO4)c2c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine?
The InChIKey is LXRGSBCXKYEARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-27-16-3-4-19-17(9-16)15(10-25-19)6-7-24-22-18(11-23-12-26-22)14-2-5-20-21(8-14)29-13-28-20/h2-5,8-12,25H,6-7,13H2,1H3,(H,23,24,26).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine?
5-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine has a molecular weight of 388.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 3233254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).