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

C18H22N8O — CID 122536016

IUPAC5-(6,6-dimethyl-4-pyrrolidin-1-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CCCC3)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C18H22N8O/c1-18(2)16-22-12-14(25-5-3-4-6-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)7-8-27-18/h9-10H,3-8H2,1-2H3,(H2,19,20,21)
InChIKeyMDTSWFKZQSCCQS-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.73
Rot. Bonds2

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

5-(6,6-dimethyl-4-pyrrolidin-1-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine (PubChem CID 122536016) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is 5-(6,6-dimethyl-4-pyrrolidin-1-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(6,6-dimethyl-4-pyrrolidin-1-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine
PubChem CID122536016
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name5-(6,6-dimethyl-4-pyrrolidin-1-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CCCC3)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C18H22N8O/c1-18(2)16-22-12-14(25-5-3-4-6-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)7-8-27-18/h9-10H,3-8H2,1-2H3,(H2,19,20,21)
InChIKeyMDTSWFKZQSCCQS-UHFFFAOYSA-N
XLogP1.73
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(6,6-dimethyl-4-pyrrolidin-1-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine?
The IUPAC name of 5-(6,6-dimethyl-4-pyrrolidin-1-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine (CID 122536016) is 5-(6,6-dimethyl-4-pyrrolidin-1-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-(6,6-dimethyl-4-pyrrolidin-1-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine?
The canonical SMILES for 5-(6,6-dimethyl-4-pyrrolidin-1-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine is CC1(C)OCCn2c1nc1c(N3CCCC3)nc(-c3cnc(N)nc3)nc12.
What is the InChIKey of 5-(6,6-dimethyl-4-pyrrolidin-1-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine?
The InChIKey is MDTSWFKZQSCCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O/c1-18(2)16-22-12-14(25-5-3-4-6-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)7-8-27-18/h9-10H,3-8H2,1-2H3,(H2,19,20,21).
What are the key properties of 5-(6,6-dimethyl-4-pyrrolidin-1-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine?
5-(6,6-dimethyl-4-pyrrolidin-1-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine has a molecular weight of 366.43 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,6-dimethyl-4-pyrrolidin-1-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 122536016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).