6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-methylpyrrolidine

C25H35N5O — CID 142902511

IUPAC6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-methylpyrrolidine
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCCCC2)cc1.CN1CCCC1
InChIInChI=1S/C20H24N4O.C5H11N/c1-20(2)17(24-16-18(21)22-12-23-19(16)25-20)15-10-8-14(9-11-15)13-6-4-3-5-7-13;1-6-4-2-3-5-6/h8-13H,3-7H2,1-2H3,(H2,21,22,23);2-5H2,1H3
InChIKeyBMEBAIMKQMYASO-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.11
Rot. Bonds2

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

6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-methylpyrrolidine (PubChem CID 142902511) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is 6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-methylpyrrolidine.

Molecular Properties

Compound Name6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-methylpyrrolidine
PubChem CID142902511
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-methylpyrrolidine
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCCCC2)cc1.CN1CCCC1
InChIInChI=1S/C20H24N4O.C5H11N/c1-20(2)17(24-16-18(21)22-12-23-19(16)25-20)15-10-8-14(9-11-15)13-6-4-3-5-7-13;1-6-4-2-3-5-6/h8-13H,3-7H2,1-2H3,(H2,21,22,23);2-5H2,1H3
InChIKeyBMEBAIMKQMYASO-UHFFFAOYSA-N
XLogP5.11
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-methylpyrrolidine?
The IUPAC name of 6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-methylpyrrolidine (CID 142902511) is 6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-methylpyrrolidine.
What is the SMILES notation for 6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-methylpyrrolidine?
The canonical SMILES for 6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-methylpyrrolidine is CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCCCC2)cc1.CN1CCCC1.
What is the InChIKey of 6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-methylpyrrolidine?
The InChIKey is BMEBAIMKQMYASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O.C5H11N/c1-20(2)17(24-16-18(21)22-12-23-19(16)25-20)15-10-8-14(9-11-15)13-6-4-3-5-7-13;1-6-4-2-3-5-6/h8-13H,3-7H2,1-2H3,(H2,21,22,23);2-5H2,1H3.
What are the key properties of 6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-methylpyrrolidine?
6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-methylpyrrolidine has a molecular weight of 421.59 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-methylpyrrolidine is sourced from PubChem (CID 142902511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).