3-[4-(3-aminopropylamino)cyclohexyl]-8-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one

C26H31F3N6O2 — CID 87057901

IUPAC3-[4-(3-aminopropylamino)cyclohexyl]-8-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one
SMILESC=C(/C=C\C(=C/N)c1ccc2c(c1)Nc1nc(=O)n(C3CCC(NCCCN)CC3)cc1O2)C(F)(F)F
InChIInChI=1S/C26H31F3N6O2/c1-16(26(27,28)29)3-4-18(14-31)17-5-10-22-21(13-17)33-24-23(37-22)15-35(25(36)34-24)20-8-6-19(7-9-20)32-12-2-11-30/h3-5,10,13-15,19-20,32H,1-2,6-9,11-12,30-31H2,(H,33,34,36)/b4-3-,18-14+
InChIKeyRFWUBKJHKAPYAZ-XJWLCZITSA-N
MW516.57 g/mol
LogP4.49
Rot. Bonds8

About 3-[4-(3-aminopropylamino)cyclohexyl]-8-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one

3-[4-(3-aminopropylamino)cyclohexyl]-8-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one (PubChem CID 87057901) has the molecular formula C26H31F3N6O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is 3-[4-(3-aminopropylamino)cyclohexyl]-8-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name3-[4-(3-aminopropylamino)cyclohexyl]-8-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one
PubChem CID87057901
Molecular FormulaC26H31F3N6O2
Molecular Weight516.57 g/mol
Exact Mass516.25
IUPAC Name3-[4-(3-aminopropylamino)cyclohexyl]-8-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one
SMILESC=C(/C=C\C(=C/N)c1ccc2c(c1)Nc1nc(=O)n(C3CCC(NCCCN)CC3)cc1O2)C(F)(F)F
InChIInChI=1S/C26H31F3N6O2/c1-16(26(27,28)29)3-4-18(14-31)17-5-10-22-21(13-17)33-24-23(37-22)15-35(25(36)34-24)20-8-6-19(7-9-20)32-12-2-11-30/h3-5,10,13-15,19-20,32H,1-2,6-9,11-12,30-31H2,(H,33,34,36)/b4-3-,18-14+
InChIKeyRFWUBKJHKAPYAZ-XJWLCZITSA-N
XLogP4.49
TPSA120.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropylamino)cyclohexyl]-8-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one?
The IUPAC name of 3-[4-(3-aminopropylamino)cyclohexyl]-8-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one (CID 87057901) is 3-[4-(3-aminopropylamino)cyclohexyl]-8-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one.
What is the SMILES notation for 3-[4-(3-aminopropylamino)cyclohexyl]-8-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one?
The canonical SMILES for 3-[4-(3-aminopropylamino)cyclohexyl]-8-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one is C=C(/C=C\C(=C/N)c1ccc2c(c1)Nc1nc(=O)n(C3CCC(NCCCN)CC3)cc1O2)C(F)(F)F.
What is the InChIKey of 3-[4-(3-aminopropylamino)cyclohexyl]-8-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one?
The InChIKey is RFWUBKJHKAPYAZ-XJWLCZITSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c1-16(26(27,28)29)3-4-18(14-31)17-5-10-22-21(13-17)33-24-23(37-22)15-35(25(36)34-24)20-8-6-19(7-9-20)32-12-2-11-30/h3-5,10,13-15,19-20,32H,1-2,6-9,11-12,30-31H2,(H,33,34,36)/b4-3-,18-14+.
What are the key properties of 3-[4-(3-aminopropylamino)cyclohexyl]-8-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one?
3-[4-(3-aminopropylamino)cyclohexyl]-8-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one has a molecular weight of 516.57 g/mol, XLogP of 4.49, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropylamino)cyclohexyl]-8-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one is sourced from PubChem (CID 87057901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).