4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(1,3-dihydroisoindol-2-yl)-1H-pyrimidine-2,4-diamine

C19H26N6 — CID 154398350

IUPAC4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(1,3-dihydroisoindol-2-yl)-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(C2CN3CCC2CC3)C=C(N2Cc3ccccc3C2)N1
InChIInChI=1S/C19H26N6/c20-18-22-17(25-10-14-3-1-2-4-15(14)11-25)9-19(21,23-18)16-12-24-7-5-13(16)6-8-24/h1-4,9,13,16H,5-8,10-12,21H2,(H3,20,22,23)
InChIKeyDDHPMKVEEYEVLZ-UHFFFAOYSA-N
MW338.46 g/mol
LogP0.76
Rot. Bonds2

About 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(1,3-dihydroisoindol-2-yl)-1H-pyrimidine-2,4-diamine

4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(1,3-dihydroisoindol-2-yl)-1H-pyrimidine-2,4-diamine (PubChem CID 154398350) has the molecular formula C19H26N6 and a molecular weight of 338.46 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(1,3-dihydroisoindol-2-yl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(1,3-dihydroisoindol-2-yl)-1H-pyrimidine-2,4-diamine
PubChem CID154398350
Molecular FormulaC19H26N6
Molecular Weight338.46 g/mol
Exact Mass338.22
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(1,3-dihydroisoindol-2-yl)-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(C2CN3CCC2CC3)C=C(N2Cc3ccccc3C2)N1
InChIInChI=1S/C19H26N6/c20-18-22-17(25-10-14-3-1-2-4-15(14)11-25)9-19(21,23-18)16-12-24-7-5-13(16)6-8-24/h1-4,9,13,16H,5-8,10-12,21H2,(H3,20,22,23)
InChIKeyDDHPMKVEEYEVLZ-UHFFFAOYSA-N
XLogP0.76
TPSA82.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(1-azabicyclo[2.2.2]octan-3-yl)-1,2-dihydroindazol-3-yl]methanamine
CID 141186701
2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522103
6-[3-(methylamino)azetidin-1-yl]-4-propan-2-yl-1H-pyrimidine-2,4-diamine
CID 154014522
(1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid
CID 71140907
2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 105366203
3-phenyl-1-azabicyclo[2.2.2]octane
CID 604334
4-(1,3-dihydroisoindol-2-yl)-1H-pyrazol-5-amine
CID 114999350
4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridin-3-amine
CID 90212138
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138717990
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene
CID 170615715
2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 163432564
1-(1-azabicyclo[2.2.2]octan-3-yl)-3,3-dimethylpiperazine-2,5-dione
CID 64957953

Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(1,3-dihydroisoindol-2-yl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(1,3-dihydroisoindol-2-yl)-1H-pyrimidine-2,4-diamine (CID 154398350) is 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(1,3-dihydroisoindol-2-yl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(1,3-dihydroisoindol-2-yl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(1,3-dihydroisoindol-2-yl)-1H-pyrimidine-2,4-diamine is NC1=NC(N)(C2CN3CCC2CC3)C=C(N2Cc3ccccc3C2)N1.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(1,3-dihydroisoindol-2-yl)-1H-pyrimidine-2,4-diamine?
The InChIKey is DDHPMKVEEYEVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6/c20-18-22-17(25-10-14-3-1-2-4-15(14)11-25)9-19(21,23-18)16-12-24-7-5-13(16)6-8-24/h1-4,9,13,16H,5-8,10-12,21H2,(H3,20,22,23).
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(1,3-dihydroisoindol-2-yl)-1H-pyrimidine-2,4-diamine?
4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(1,3-dihydroisoindol-2-yl)-1H-pyrimidine-2,4-diamine has a molecular weight of 338.46 g/mol, XLogP of 0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(1,3-dihydroisoindol-2-yl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 154398350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).