benzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate

C29H33N5O3 — CID 58909775

IUPACbenzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CNC(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C29H33N5O3/c1-29(2)25(34-24-26(30)32-18-33-27(24)37-29)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-31-28(35)36-17-20-6-4-3-5-7-20/h3-7,12-15,18-19,21H,8-11,16-17H2,1-2H3,(H,31,35)(H2,30,32,33)
InChIKeyYBBYANLUYQTBPH-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.55
Rot. Bonds6

About benzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate

benzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate (PubChem CID 58909775) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is benzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate
PubChem CID58909775
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Namebenzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CNC(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C29H33N5O3/c1-29(2)25(34-24-26(30)32-18-33-27(24)37-29)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-31-28(35)36-17-20-6-4-3-5-7-20/h3-7,12-15,18-19,21H,8-11,16-17H2,1-2H3,(H,31,35)(H2,30,32,33)
InChIKeyYBBYANLUYQTBPH-UHFFFAOYSA-N
XLogP5.55
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate 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
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
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
2-[[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methylsulfanyl]acetic acid
CID 58909827
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
2-(4-cyclohexylphenyl)-3,3-dimethylpyrido[2,3-b][1,4]oxazin-8-amine
CID 134333602
benzyl N-(spiro[2.5]octan-6-ylmethyl)carbamate
CID 71243330
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910
benzyl N-[[(1R,3S)-3-hydroxycyclopentyl]methyl]carbamate
CID 124634239
7,7-dimethyl-6-(4-piperidin-1-ylphenyl)pyrimido[4,5-b][1,4]oxazin-4-amine
CID 58909801
benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810
2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid
CID 59464034

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate (CID 58909775) is benzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate is CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CNC(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate?
The InChIKey is YBBYANLUYQTBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-29(2)25(34-24-26(30)32-18-33-27(24)37-29)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-31-28(35)36-17-20-6-4-3-5-7-20/h3-7,12-15,18-19,21H,8-11,16-17H2,1-2H3,(H,31,35)(H2,30,32,33).
What are the key properties of benzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate?
benzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate has a molecular weight of 499.62 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 58909775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).