4-[2-(3-aminopropylamino)pyrimidin-5-yl]phenol

C13H16N4O — CID 117224175

IUPAC4-[2-(3-aminopropylamino)pyrimidin-5-yl]phenol
SMILESNCCCNc1ncc(-c2ccc(O)cc2)cn1
InChIInChI=1S/C13H16N4O/c14-6-1-7-15-13-16-8-11(9-17-13)10-2-4-12(18)5-3-10/h2-5,8-9,18H,1,6-7,14H2,(H,15,16,17)
InChIKeyXHTRYGZODJIQCW-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.61
Rot. Bonds5

About 4-[2-(3-aminopropylamino)pyrimidin-5-yl]phenol

4-[2-(3-aminopropylamino)pyrimidin-5-yl]phenol (PubChem CID 117224175) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 4-[2-(3-aminopropylamino)pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name4-[2-(3-aminopropylamino)pyrimidin-5-yl]phenol
PubChem CID117224175
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name4-[2-(3-aminopropylamino)pyrimidin-5-yl]phenol
SMILESNCCCNc1ncc(-c2ccc(O)cc2)cn1
InChIInChI=1S/C13H16N4O/c14-6-1-7-15-13-16-8-11(9-17-13)10-2-4-12(18)5-3-10/h2-5,8-9,18H,1,6-7,14H2,(H,15,16,17)
InChIKeyXHTRYGZODJIQCW-UHFFFAOYSA-N
XLogP1.61
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[2-(3-aminopropylamino)pyrimidin-5-yl]phenol?
The IUPAC name of 4-[2-(3-aminopropylamino)pyrimidin-5-yl]phenol (CID 117224175) is 4-[2-(3-aminopropylamino)pyrimidin-5-yl]phenol.
What is the SMILES notation for 4-[2-(3-aminopropylamino)pyrimidin-5-yl]phenol?
The canonical SMILES for 4-[2-(3-aminopropylamino)pyrimidin-5-yl]phenol is NCCCNc1ncc(-c2ccc(O)cc2)cn1.
What is the InChIKey of 4-[2-(3-aminopropylamino)pyrimidin-5-yl]phenol?
The InChIKey is XHTRYGZODJIQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c14-6-1-7-15-13-16-8-11(9-17-13)10-2-4-12(18)5-3-10/h2-5,8-9,18H,1,6-7,14H2,(H,15,16,17).
What are the key properties of 4-[2-(3-aminopropylamino)pyrimidin-5-yl]phenol?
4-[2-(3-aminopropylamino)pyrimidin-5-yl]phenol has a molecular weight of 244.30 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminopropylamino)pyrimidin-5-yl]phenol is sourced from PubChem (CID 117224175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).