3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)phenol

C16H16N4O — CID 10564707

IUPAC3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)phenol
SMILESOc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIInChI=1S/C16H16N4O/c21-11-5-3-4-10(8-11)19-15-14-12-6-1-2-7-13(12)20-16(14)18-9-17-15/h3-5,8-9,21H,1-2,6-7H2,(H2,17,18,19,20)
InChIKeyURHWRBQIYOUYPM-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.29
Rot. Bonds2

About 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)phenol

3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)phenol (PubChem CID 10564707) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)phenol.

Molecular Properties

Compound Name3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)phenol
PubChem CID10564707
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)phenol
SMILESOc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIInChI=1S/C16H16N4O/c21-11-5-3-4-10(8-11)19-15-14-12-6-1-2-7-13(12)20-16(14)18-9-17-15/h3-5,8-9,21H,1-2,6-7H2,(H2,17,18,19,20)
InChIKeyURHWRBQIYOUYPM-UHFFFAOYSA-N
XLogP3.29
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)phenol?
The IUPAC name of 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)phenol (CID 10564707) is 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)phenol.
What is the SMILES notation for 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)phenol?
The canonical SMILES for 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)phenol is Oc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1.
What is the InChIKey of 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)phenol?
The InChIKey is URHWRBQIYOUYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c21-11-5-3-4-10(8-11)19-15-14-12-6-1-2-7-13(12)20-16(14)18-9-17-15/h3-5,8-9,21H,1-2,6-7H2,(H2,17,18,19,20).
What are the key properties of 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)phenol?
3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)phenol has a molecular weight of 280.33 g/mol, XLogP of 3.29, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)phenol is sourced from PubChem (CID 10564707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).