6-(4-cyclohexylphenyl)-7-N,2-dimethyl-7H-pyrimido[4,5-b][1,4]oxazine-4,7-diamine;2-methylpropanoic acid

C24H33N5O3 — CID 142902383

IUPAC6-(4-cyclohexylphenyl)-7-N,2-dimethyl-7H-pyrimido[4,5-b][1,4]oxazine-4,7-diamine;2-methylpropanoic acid
SMILESCC(C)C(=O)O.CNC1Oc2nc(C)nc(N)c2N=C1c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H25N5O.C4H8O2/c1-12-23-18(21)17-20(24-12)26-19(22-2)16(25-17)15-10-8-14(9-11-15)13-6-4-3-5-7-13;1-3(2)4(5)6/h8-11,13,19,22H,3-7H2,1-2H3,(H2,21,23,24);3H,1-2H3,(H,5,6)
InChIKeyWLOOLOOEYNQLGU-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.20
Rot. Bonds4

About 6-(4-cyclohexylphenyl)-7-N,2-dimethyl-7H-pyrimido[4,5-b][1,4]oxazine-4,7-diamine;2-methylpropanoic acid

6-(4-cyclohexylphenyl)-7-N,2-dimethyl-7H-pyrimido[4,5-b][1,4]oxazine-4,7-diamine;2-methylpropanoic acid (PubChem CID 142902383) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 6-(4-cyclohexylphenyl)-7-N,2-dimethyl-7H-pyrimido[4,5-b][1,4]oxazine-4,7-diamine;2-methylpropanoic acid.

Molecular Properties

Compound Name6-(4-cyclohexylphenyl)-7-N,2-dimethyl-7H-pyrimido[4,5-b][1,4]oxazine-4,7-diamine;2-methylpropanoic acid
PubChem CID142902383
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name6-(4-cyclohexylphenyl)-7-N,2-dimethyl-7H-pyrimido[4,5-b][1,4]oxazine-4,7-diamine;2-methylpropanoic acid
SMILESCC(C)C(=O)O.CNC1Oc2nc(C)nc(N)c2N=C1c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H25N5O.C4H8O2/c1-12-23-18(21)17-20(24-12)26-19(22-2)16(25-17)15-10-8-14(9-11-15)13-6-4-3-5-7-13;1-3(2)4(5)6/h8-11,13,19,22H,3-7H2,1-2H3,(H2,21,23,24);3H,1-2H3,(H,5,6)
InChIKeyWLOOLOOEYNQLGU-UHFFFAOYSA-N
XLogP4.20
TPSA122.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclohexylphenyl)-7-N,2-dimethyl-7H-pyrimido[4,5-b][1,4]oxazine-4,7-diamine;2-methylpropanoic acid?
The IUPAC name of 6-(4-cyclohexylphenyl)-7-N,2-dimethyl-7H-pyrimido[4,5-b][1,4]oxazine-4,7-diamine;2-methylpropanoic acid (CID 142902383) is 6-(4-cyclohexylphenyl)-7-N,2-dimethyl-7H-pyrimido[4,5-b][1,4]oxazine-4,7-diamine;2-methylpropanoic acid.
What is the SMILES notation for 6-(4-cyclohexylphenyl)-7-N,2-dimethyl-7H-pyrimido[4,5-b][1,4]oxazine-4,7-diamine;2-methylpropanoic acid?
The canonical SMILES for 6-(4-cyclohexylphenyl)-7-N,2-dimethyl-7H-pyrimido[4,5-b][1,4]oxazine-4,7-diamine;2-methylpropanoic acid is CC(C)C(=O)O.CNC1Oc2nc(C)nc(N)c2N=C1c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 6-(4-cyclohexylphenyl)-7-N,2-dimethyl-7H-pyrimido[4,5-b][1,4]oxazine-4,7-diamine;2-methylpropanoic acid?
The InChIKey is WLOOLOOEYNQLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O.C4H8O2/c1-12-23-18(21)17-20(24-12)26-19(22-2)16(25-17)15-10-8-14(9-11-15)13-6-4-3-5-7-13;1-3(2)4(5)6/h8-11,13,19,22H,3-7H2,1-2H3,(H2,21,23,24);3H,1-2H3,(H,5,6).
What are the key properties of 6-(4-cyclohexylphenyl)-7-N,2-dimethyl-7H-pyrimido[4,5-b][1,4]oxazine-4,7-diamine;2-methylpropanoic acid?
6-(4-cyclohexylphenyl)-7-N,2-dimethyl-7H-pyrimido[4,5-b][1,4]oxazine-4,7-diamine;2-methylpropanoic acid has a molecular weight of 439.56 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclohexylphenyl)-7-N,2-dimethyl-7H-pyrimido[4,5-b][1,4]oxazine-4,7-diamine;2-methylpropanoic acid is sourced from PubChem (CID 142902383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).