6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one

C23H30N4O3 — CID 142902448

IUPAC6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one
SMILESCC(=O)CO.CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H24N4O.C3H6O2/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;1-3(5)2-4/h8-13H,3-7H2,1-2H3,(H2,21,22,23);4H,2H2,1H3
InChIKeyIOCKFYHIDUYTNL-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.97
Rot. Bonds3

About 6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one

6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one (PubChem CID 142902448) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one.

Molecular Properties

Compound Name6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one
PubChem CID142902448
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one
SMILESCC(=O)CO.CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H24N4O.C3H6O2/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;1-3(5)2-4/h8-13H,3-7H2,1-2H3,(H2,21,22,23);4H,2H2,1H3
InChIKeyIOCKFYHIDUYTNL-UHFFFAOYSA-N
XLogP3.97
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-hydroxypropan-2-one?
The IUPAC name of 6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one (CID 142902448) is 6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one.
What is the SMILES notation for 6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one?
The canonical SMILES for 6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one is CC(=O)CO.CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one?
The InChIKey is IOCKFYHIDUYTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O.C3H6O2/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;1-3(5)2-4/h8-13H,3-7H2,1-2H3,(H2,21,22,23);4H,2H2,1H3.
What are the key properties of 6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one?
6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one has a molecular weight of 410.52 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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-hydroxypropan-2-one is sourced from PubChem (CID 142902448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).