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KBONNRAICGHVLX-UHFFFAOYSA-N

C25H30N4O3 — CID 25016425

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[5-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-bicyclo[3.2.2]nonanyl]acetic acid
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCCC(CC(=O)O)(CC2)CC3)cc1
InChIInChI=1S/C25H30N4O3/c1-23(2)20(29-19-21(26)27-15-28-22(19)32-23)16-4-6-17(7-5-16)25-9-3-8-24(10-12-25,11-13-25)14-18(30)31/h4-7,15H,3,8-14H2,1-2H3,(H,30,31)(H2,26,27,28)
InChIKeyKBONNRAICGHVLX-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.81
Rot. Bonds4

About KBONNRAICGHVLX-UHFFFAOYSA-N

KBONNRAICGHVLX-UHFFFAOYSA-N (PubChem CID 25016425) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[5-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-bicyclo[3.2.2]nonanyl]acetic acid.

Molecular Properties

Compound NameKBONNRAICGHVLX-UHFFFAOYSA-N
PubChem CID25016425
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name2-[5-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-bicyclo[3.2.2]nonanyl]acetic acid
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCCC(CC(=O)O)(CC2)CC3)cc1
InChIInChI=1S/C25H30N4O3/c1-23(2)20(29-19-21(26)27-15-28-22(19)32-23)16-4-6-17(7-5-16)25-9-3-8-24(10-12-25,11-13-25)14-18(30)31/h4-7,15H,3,8-14H2,1-2H3,(H,30,31)(H2,26,27,28)
InChIKeyKBONNRAICGHVLX-UHFFFAOYSA-N
XLogP4.81
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of KBONNRAICGHVLX-UHFFFAOYSA-N?
The IUPAC name of KBONNRAICGHVLX-UHFFFAOYSA-N (CID 25016425) is 2-[5-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-bicyclo[3.2.2]nonanyl]acetic acid.
What is the SMILES notation for KBONNRAICGHVLX-UHFFFAOYSA-N?
The canonical SMILES for KBONNRAICGHVLX-UHFFFAOYSA-N is CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCCC(CC(=O)O)(CC2)CC3)cc1.
What is the InChIKey of KBONNRAICGHVLX-UHFFFAOYSA-N?
The InChIKey is KBONNRAICGHVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-23(2)20(29-19-21(26)27-15-28-22(19)32-23)16-4-6-17(7-5-16)25-9-3-8-24(10-12-25,11-13-25)14-18(30)31/h4-7,15H,3,8-14H2,1-2H3,(H,30,31)(H2,26,27,28).
What are the key properties of KBONNRAICGHVLX-UHFFFAOYSA-N?
KBONNRAICGHVLX-UHFFFAOYSA-N has a molecular weight of 434.54 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for KBONNRAICGHVLX-UHFFFAOYSA-N is sourced from PubChem (CID 25016425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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