5-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-1,2-dihydropyrazol-3-one

C24H28N6O2 — CID 58909517

IUPAC5-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-1,2-dihydropyrazol-3-one
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(Cc3cc(=O)[nH][nH]3)CC2)cc1
InChIInChI=1S/C24H28N6O2/c1-24(2)21(28-20-22(25)26-13-27-23(20)32-24)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18-12-19(31)30-29-18/h7-10,12-15H,3-6,11H2,1-2H3,(H2,25,26,27)(H2,29,30,31)
InChIKeyYLOBNLRAKJNGIM-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.88
Rot. Bonds4

About 5-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-1,2-dihydropyrazol-3-one

5-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-1,2-dihydropyrazol-3-one (PubChem CID 58909517) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 5-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-1,2-dihydropyrazol-3-one
PubChem CID58909517
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name5-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-1,2-dihydropyrazol-3-one
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(Cc3cc(=O)[nH][nH]3)CC2)cc1
InChIInChI=1S/C24H28N6O2/c1-24(2)21(28-20-22(25)26-13-27-23(20)32-24)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18-12-19(31)30-29-18/h7-10,12-15H,3-6,11H2,1-2H3,(H2,25,26,27)(H2,29,30,31)
InChIKeyYLOBNLRAKJNGIM-UHFFFAOYSA-N
XLogP3.88
TPSA122.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-1,2-dihydropyrazol-3-one with MolForge

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Related Compounds

7,7-dimethyl-6-[4-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine
CID 58909548
2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethanol
CID 58909708
N-[2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]methanesulfonamide
CID 58909811
6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one
CID 142902448
2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide
CID 58909817
[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl] dihydrogen phosphate
CID 46932496
N-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-2-hydroxy-N-methylacetamide
CID 58909916
7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine
CID 58909810
[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-piperidin-1-ylmethanone
CID 58909498
6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-methylpyrrolidine
CID 142902511
2-[1-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperidin-4-yl]ethanol
CID 58909850
1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone
CID 58909921

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-1,2-dihydropyrazol-3-one (CID 58909517) is 5-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-1,2-dihydropyrazol-3-one is CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(Cc3cc(=O)[nH][nH]3)CC2)cc1.
What is the InChIKey of 5-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is YLOBNLRAKJNGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-24(2)21(28-20-22(25)26-13-27-23(20)32-24)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18-12-19(31)30-29-18/h7-10,12-15H,3-6,11H2,1-2H3,(H2,25,26,27)(H2,29,30,31).
What are the key properties of 5-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-1,2-dihydropyrazol-3-one?
5-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 432.53 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 58909517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).