6-(4-cyclohexylphenyl)-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-4-amine;ethane;2-hydroxy-N,2-dimethylpropanamide

C30H49N5O3 — CID 142902410

IUPAC6-(4-cyclohexylphenyl)-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-4-amine;ethane;2-hydroxy-N,2-dimethylpropanamide
SMILESCC.CC.CNC(=O)C(C)(C)O.Cc1nc(N)c2c(n1)OC(C)(C)C(c1ccc(C3CCCCC3)cc1)=N2
InChIInChI=1S/C21H26N4O.C5H11NO2.2C2H6/c1-13-23-19(22)17-20(24-13)26-21(2,3)18(25-17)16-11-9-15(10-12-16)14-7-5-4-6-8-14;1-5(2,8)4(7)6-3;2*1-2/h9-12,14H,4-8H2,1-3H3,(H2,22,23,24);8H,1-3H3,(H,6,7);2*1-2H3
InChIKeyXOTJFHPNCRRYCR-UHFFFAOYSA-N
MW527.75 g/mol
LogP6.26
Rot. Bonds3

About 6-(4-cyclohexylphenyl)-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-4-amine;ethane;2-hydroxy-N,2-dimethylpropanamide

6-(4-cyclohexylphenyl)-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-4-amine;ethane;2-hydroxy-N,2-dimethylpropanamide (PubChem CID 142902410) has the molecular formula C30H49N5O3 and a molecular weight of 527.75 g/mol. Its IUPAC name is 6-(4-cyclohexylphenyl)-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-4-amine;ethane;2-hydroxy-N,2-dimethylpropanamide.

Molecular Properties

Compound Name6-(4-cyclohexylphenyl)-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-4-amine;ethane;2-hydroxy-N,2-dimethylpropanamide
PubChem CID142902410
Molecular FormulaC30H49N5O3
Molecular Weight527.75 g/mol
Exact Mass527.38
IUPAC Name6-(4-cyclohexylphenyl)-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-4-amine;ethane;2-hydroxy-N,2-dimethylpropanamide
SMILESCC.CC.CNC(=O)C(C)(C)O.Cc1nc(N)c2c(n1)OC(C)(C)C(c1ccc(C3CCCCC3)cc1)=N2
InChIInChI=1S/C21H26N4O.C5H11NO2.2C2H6/c1-13-23-19(22)17-20(24-13)26-21(2,3)18(25-17)16-11-9-15(10-12-16)14-7-5-4-6-8-14;1-5(2,8)4(7)6-3;2*1-2/h9-12,14H,4-8H2,1-3H3,(H2,22,23,24);8H,1-3H3,(H,6,7);2*1-2H3
InChIKeyXOTJFHPNCRRYCR-UHFFFAOYSA-N
XLogP6.26
TPSA122.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid
CID 58909808
2-[[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methylsulfanyl]acetic acid
CID 58909827
6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one
CID 142902448
6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;N-ethyl-2-hydroxyacetamide
CID 142902455
2-(4-cyclohexylphenyl)-3,3-dimethylpyrido[2,3-b][1,4]oxazin-8-amine
CID 134333602
6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-methylpyrrolidine
CID 142902511
6-(4-cyclohexylphenyl)-7-N,2-dimethyl-7H-pyrimido[4,5-b][1,4]oxazine-4,7-diamine;2-methylpropanoic acid
CID 142902383
[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-piperidin-1-ylmethanone
CID 58909498
2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethanol
CID 58909708
2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide
CID 58909817
2-[4-[4-(4-amino-7,7-dimethyl-2-oxo-3H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid
CID 90670698
7,7-dimethyl-6-[4-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]ethyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine
CID 58909872

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclohexylphenyl)-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-4-amine;ethane;2-hydroxy-N,2-dimethylpropanamide?
The IUPAC name of 6-(4-cyclohexylphenyl)-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-4-amine;ethane;2-hydroxy-N,2-dimethylpropanamide (CID 142902410) is 6-(4-cyclohexylphenyl)-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-4-amine;ethane;2-hydroxy-N,2-dimethylpropanamide.
What is the SMILES notation for 6-(4-cyclohexylphenyl)-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-4-amine;ethane;2-hydroxy-N,2-dimethylpropanamide?
The canonical SMILES for 6-(4-cyclohexylphenyl)-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-4-amine;ethane;2-hydroxy-N,2-dimethylpropanamide is CC.CC.CNC(=O)C(C)(C)O.Cc1nc(N)c2c(n1)OC(C)(C)C(c1ccc(C3CCCCC3)cc1)=N2.
What is the InChIKey of 6-(4-cyclohexylphenyl)-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-4-amine;ethane;2-hydroxy-N,2-dimethylpropanamide?
The InChIKey is XOTJFHPNCRRYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.C5H11NO2.2C2H6/c1-13-23-19(22)17-20(24-13)26-21(2,3)18(25-17)16-11-9-15(10-12-16)14-7-5-4-6-8-14;1-5(2,8)4(7)6-3;2*1-2/h9-12,14H,4-8H2,1-3H3,(H2,22,23,24);8H,1-3H3,(H,6,7);2*1-2H3.
What are the key properties of 6-(4-cyclohexylphenyl)-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-4-amine;ethane;2-hydroxy-N,2-dimethylpropanamide?
6-(4-cyclohexylphenyl)-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-4-amine;ethane;2-hydroxy-N,2-dimethylpropanamide has a molecular weight of 527.75 g/mol, XLogP of 6.26, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclohexylphenyl)-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-4-amine;ethane;2-hydroxy-N,2-dimethylpropanamide is sourced from PubChem (CID 142902410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).