[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexylidene]methyl-dihydroxy-phenylphosphanium

C27H30N4O3P+ — CID 91496243

IUPAC[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexylidene]methyl-dihydroxy-phenylphosphanium
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(=C[P+](O)(O)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N4O3P/c1-27(2)24(31-23-25(28)29-17-30-26(23)34-27)21-14-12-20(13-15-21)19-10-8-18(9-11-19)16-35(32,33)22-6-4-3-5-7-22/h3-7,12-17,19,32-33H,8-11H2,1-2H3,(H2,28,29,30)/q+1/b18-16-
InChIKeyWABVSURFBJBSMT-VLGSPTGOSA-N
MW489.54 g/mol
LogP5.05
Rot. Bonds4

About [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexylidene]methyl-dihydroxy-phenylphosphanium

[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexylidene]methyl-dihydroxy-phenylphosphanium (PubChem CID 91496243) has the molecular formula C27H30N4O3P+ and a molecular weight of 489.54 g/mol. Its IUPAC name is [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexylidene]methyl-dihydroxy-phenylphosphanium.

Molecular Properties

Compound Name[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexylidene]methyl-dihydroxy-phenylphosphanium
PubChem CID91496243
Molecular FormulaC27H30N4O3P+
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC Name[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexylidene]methyl-dihydroxy-phenylphosphanium
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(=C[P+](O)(O)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N4O3P/c1-27(2)24(31-23-25(28)29-17-30-26(23)34-27)21-14-12-20(13-15-21)19-10-8-18(9-11-19)16-35(32,33)22-6-4-3-5-7-22/h3-7,12-17,19,32-33H,8-11H2,1-2H3,(H2,28,29,30)/q+1/b18-16-
InChIKeyWABVSURFBJBSMT-VLGSPTGOSA-N
XLogP5.05
TPSA113.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexylidene]methyl-dihydroxy-phenylphosphanium?
The IUPAC name of [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexylidene]methyl-dihydroxy-phenylphosphanium (CID 91496243) is [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexylidene]methyl-dihydroxy-phenylphosphanium.
What is the SMILES notation for [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexylidene]methyl-dihydroxy-phenylphosphanium?
The canonical SMILES for [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexylidene]methyl-dihydroxy-phenylphosphanium is CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(=C[P+](O)(O)c3ccccc3)CC2)cc1.
What is the InChIKey of [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexylidene]methyl-dihydroxy-phenylphosphanium?
The InChIKey is WABVSURFBJBSMT-VLGSPTGOSA-N. The full InChI is InChI=1S/C27H30N4O3P/c1-27(2)24(31-23-25(28)29-17-30-26(23)34-27)21-14-12-20(13-15-21)19-10-8-18(9-11-19)16-35(32,33)22-6-4-3-5-7-22/h3-7,12-17,19,32-33H,8-11H2,1-2H3,(H2,28,29,30)/q+1/b18-16-.
What are the key properties of [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexylidene]methyl-dihydroxy-phenylphosphanium?
[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexylidene]methyl-dihydroxy-phenylphosphanium has a molecular weight of 489.54 g/mol, XLogP of 5.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexylidene]methyl-dihydroxy-phenylphosphanium is sourced from PubChem (CID 91496243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).