6-[4-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]phenyl]-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine

C32H40N6O — CID 58909699

IUPAC6-[4-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]phenyl]-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CN3CCN(Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C32H40N6O/c1-32(2)29(36-28-30(33)34-22-35-31(28)39-32)27-14-12-26(13-15-27)25-10-8-24(9-11-25)21-38-18-16-37(17-19-38)20-23-6-4-3-5-7-23/h3-7,12-15,22,24-25H,8-11,16-21H2,1-2H3,(H2,33,34,35)
InChIKeyULAIMVWGFXBESQ-UHFFFAOYSA-N
MW524.71 g/mol
LogP5.44
Rot. Bonds6

About 6-[4-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]phenyl]-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine

6-[4-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]phenyl]-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine (PubChem CID 58909699) has the molecular formula C32H40N6O and a molecular weight of 524.71 g/mol. Its IUPAC name is 6-[4-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]phenyl]-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine.

Molecular Properties

Compound Name6-[4-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]phenyl]-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine
PubChem CID58909699
Molecular FormulaC32H40N6O
Molecular Weight524.71 g/mol
Exact Mass524.33
IUPAC Name6-[4-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]phenyl]-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CN3CCN(Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C32H40N6O/c1-32(2)29(36-28-30(33)34-22-35-31(28)39-32)27-14-12-26(13-15-27)25-10-8-24(9-11-25)21-38-18-16-37(17-19-38)20-23-6-4-3-5-7-23/h3-7,12-15,22,24-25H,8-11,16-21H2,1-2H3,(H2,33,34,35)
InChIKeyULAIMVWGFXBESQ-UHFFFAOYSA-N
XLogP5.44
TPSA79.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]phenyl]-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine?
The IUPAC name of 6-[4-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]phenyl]-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine (CID 58909699) is 6-[4-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]phenyl]-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine.
What is the SMILES notation for 6-[4-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]phenyl]-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine?
The canonical SMILES for 6-[4-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]phenyl]-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine is CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CN3CCN(Cc4ccccc4)CC3)CC2)cc1.
What is the InChIKey of 6-[4-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]phenyl]-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine?
The InChIKey is ULAIMVWGFXBESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O/c1-32(2)29(36-28-30(33)34-22-35-31(28)39-32)27-14-12-26(13-15-27)25-10-8-24(9-11-25)21-38-18-16-37(17-19-38)20-23-6-4-3-5-7-23/h3-7,12-15,22,24-25H,8-11,16-21H2,1-2H3,(H2,33,34,35).
What are the key properties of 6-[4-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]phenyl]-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine?
6-[4-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]phenyl]-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine has a molecular weight of 524.71 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]phenyl]-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine is sourced from PubChem (CID 58909699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).