3-(5H-pyrimido[5,4-b]indol-4-ylamino)propan-1-ol

C13H14N4O — CID 2014689

IUPAC3-(5H-pyrimido[5,4-b]indol-4-ylamino)propan-1-ol
SMILESOCCCNc1ncnc2c1[nH]c1ccccc12
InChIInChI=1S/C13H14N4O/c18-7-3-6-14-13-12-11(15-8-16-13)9-4-1-2-5-10(9)17-12/h1-2,4-5,8,17-18H,3,6-7H2,(H,14,15,16)
InChIKeyBPWBNFPGYQJRFZ-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.91
Rot. Bonds4

About 3-(5H-pyrimido[5,4-b]indol-4-ylamino)propan-1-ol

3-(5H-pyrimido[5,4-b]indol-4-ylamino)propan-1-ol (PubChem CID 2014689) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-(5H-pyrimido[5,4-b]indol-4-ylamino)propan-1-ol.

Molecular Properties

Compound Name3-(5H-pyrimido[5,4-b]indol-4-ylamino)propan-1-ol
PubChem CID2014689
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name3-(5H-pyrimido[5,4-b]indol-4-ylamino)propan-1-ol
SMILESOCCCNc1ncnc2c1[nH]c1ccccc12
InChIInChI=1S/C13H14N4O/c18-7-3-6-14-13-12-11(15-8-16-13)9-4-1-2-5-10(9)17-12/h1-2,4-5,8,17-18H,3,6-7H2,(H,14,15,16)
InChIKeyBPWBNFPGYQJRFZ-UHFFFAOYSA-N
XLogP1.91
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5H-pyrimido[5,4-b]indol-4-ylamino)propan-1-ol?
The IUPAC name of 3-(5H-pyrimido[5,4-b]indol-4-ylamino)propan-1-ol (CID 2014689) is 3-(5H-pyrimido[5,4-b]indol-4-ylamino)propan-1-ol.
What is the SMILES notation for 3-(5H-pyrimido[5,4-b]indol-4-ylamino)propan-1-ol?
The canonical SMILES for 3-(5H-pyrimido[5,4-b]indol-4-ylamino)propan-1-ol is OCCCNc1ncnc2c1[nH]c1ccccc12.
What is the InChIKey of 3-(5H-pyrimido[5,4-b]indol-4-ylamino)propan-1-ol?
The InChIKey is BPWBNFPGYQJRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c18-7-3-6-14-13-12-11(15-8-16-13)9-4-1-2-5-10(9)17-12/h1-2,4-5,8,17-18H,3,6-7H2,(H,14,15,16).
What are the key properties of 3-(5H-pyrimido[5,4-b]indol-4-ylamino)propan-1-ol?
3-(5H-pyrimido[5,4-b]indol-4-ylamino)propan-1-ol has a molecular weight of 242.28 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5H-pyrimido[5,4-b]indol-4-ylamino)propan-1-ol is sourced from PubChem (CID 2014689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).