5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

C20H26N8O — CID 122536024

IUPAC5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESCCC1CCCN1c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C
InChIInChI=1S/C20H26N8O/c1-4-13-6-5-7-27(13)16-14-17(28-8-9-29-20(2,3)18(28)24-14)26-15(25-16)12-10-22-19(21)23-11-12/h10-11,13H,4-9H2,1-3H3,(H2,21,22,23)
InChIKeyJDNXTYUWXLUFEE-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.51
Rot. Bonds3

About 5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (PubChem CID 122536024) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
PubChem CID122536024
Molecular FormulaC20H26N8O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESCCC1CCCN1c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C
InChIInChI=1S/C20H26N8O/c1-4-13-6-5-7-27(13)16-14-17(28-8-9-29-20(2,3)18(28)24-14)26-15(25-16)12-10-22-19(21)23-11-12/h10-11,13H,4-9H2,1-3H3,(H2,21,22,23)
InChIKeyJDNXTYUWXLUFEE-UHFFFAOYSA-N
XLogP2.51
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (CID 122536024) is 5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is CCC1CCCN1c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C.
What is the InChIKey of 5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The InChIKey is JDNXTYUWXLUFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O/c1-4-13-6-5-7-27(13)16-14-17(28-8-9-29-20(2,3)18(28)24-14)26-15(25-16)12-10-22-19(21)23-11-12/h10-11,13H,4-9H2,1-3H3,(H2,21,22,23).
What are the key properties of 5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine has a molecular weight of 394.48 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 122536024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).