6-(4-butylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine

C18H22N4O — CID 58909771

IUPAC6-(4-butylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine
SMILESCCCCc1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1
InChIInChI=1S/C18H22N4O/c1-4-5-6-12-7-9-13(10-8-12)15-18(2,3)23-17-14(22-15)16(19)20-11-21-17/h7-11H,4-6H2,1-3H3,(H2,19,20,21)
InChIKeyKNMYFXFXPRGRQI-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.69
Rot. Bonds4

About 6-(4-butylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine

6-(4-butylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine (PubChem CID 58909771) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 6-(4-butylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine.

Molecular Properties

Compound Name6-(4-butylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine
PubChem CID58909771
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name6-(4-butylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine
SMILESCCCCc1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1
InChIInChI=1S/C18H22N4O/c1-4-5-6-12-7-9-13(10-8-12)15-18(2,3)23-17-14(22-15)16(19)20-11-21-17/h7-11H,4-6H2,1-3H3,(H2,19,20,21)
InChIKeyKNMYFXFXPRGRQI-UHFFFAOYSA-N
XLogP3.69
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-butylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine?
The IUPAC name of 6-(4-butylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine (CID 58909771) is 6-(4-butylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine.
What is the SMILES notation for 6-(4-butylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine?
The canonical SMILES for 6-(4-butylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine is CCCCc1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1.
What is the InChIKey of 6-(4-butylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine?
The InChIKey is KNMYFXFXPRGRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-4-5-6-12-7-9-13(10-8-12)15-18(2,3)23-17-14(22-15)16(19)20-11-21-17/h7-11H,4-6H2,1-3H3,(H2,19,20,21).
What are the key properties of 6-(4-butylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine?
6-(4-butylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine has a molecular weight of 310.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine is sourced from PubChem (CID 58909771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).