6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methyl-1H-pyrimidine-2,4-diamine

C12H22N6 — CID 143492551

IUPAC6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methyl-1H-pyrimidine-2,4-diamine
SMILESCC1(N)C=C(N2CC3CCCNC3C2)NC(N)=N1
InChIInChI=1S/C12H22N6/c1-12(14)5-10(16-11(13)17-12)18-6-8-3-2-4-15-9(8)7-18/h5,8-9,15H,2-4,6-7,14H2,1H3,(H3,13,16,17)
InChIKeyFQKFPVJENQAIPF-UHFFFAOYSA-N
MW250.35 g/mol
LogP-0.90
Rot. Bonds1

About 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methyl-1H-pyrimidine-2,4-diamine

6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methyl-1H-pyrimidine-2,4-diamine (PubChem CID 143492551) has the molecular formula C12H22N6 and a molecular weight of 250.35 g/mol. Its IUPAC name is 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methyl-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methyl-1H-pyrimidine-2,4-diamine
PubChem CID143492551
Molecular FormulaC12H22N6
Molecular Weight250.35 g/mol
Exact Mass250.19
IUPAC Name6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methyl-1H-pyrimidine-2,4-diamine
SMILESCC1(N)C=C(N2CC3CCCNC3C2)NC(N)=N1
InChIInChI=1S/C12H22N6/c1-12(14)5-10(16-11(13)17-12)18-6-8-3-2-4-15-9(8)7-18/h5,8-9,15H,2-4,6-7,14H2,1H3,(H3,13,16,17)
InChIKeyFQKFPVJENQAIPF-UHFFFAOYSA-N
XLogP-0.90
TPSA91.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methyl-1H-pyrimidine-2,4-diamine?
The IUPAC name of 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methyl-1H-pyrimidine-2,4-diamine (CID 143492551) is 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methyl-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methyl-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methyl-1H-pyrimidine-2,4-diamine is CC1(N)C=C(N2CC3CCCNC3C2)NC(N)=N1.
What is the InChIKey of 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methyl-1H-pyrimidine-2,4-diamine?
The InChIKey is FQKFPVJENQAIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6/c1-12(14)5-10(16-11(13)17-12)18-6-8-3-2-4-15-9(8)7-18/h5,8-9,15H,2-4,6-7,14H2,1H3,(H3,13,16,17).
What are the key properties of 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methyl-1H-pyrimidine-2,4-diamine?
6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methyl-1H-pyrimidine-2,4-diamine has a molecular weight of 250.35 g/mol, XLogP of -0.90, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methyl-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 143492551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).