4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol

C13H13ClN4O — CID 117101998

IUPAC4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol
SMILESOc1ccc(Nc2nc(Cl)nc3c2CNCC3)cc1
InChIInChI=1S/C13H13ClN4O/c14-13-17-11-5-6-15-7-10(11)12(18-13)16-8-1-3-9(19)4-2-8/h1-4,15,19H,5-7H2,(H,16,17,18)
InChIKeyCYKIVEFNGYSKLR-UHFFFAOYSA-N
MW276.73 g/mol
LogP2.22
Rot. Bonds2

About 4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol

4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol (PubChem CID 117101998) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is 4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol.

Molecular Properties

Compound Name4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol
PubChem CID117101998
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol
SMILESOc1ccc(Nc2nc(Cl)nc3c2CNCC3)cc1
InChIInChI=1S/C13H13ClN4O/c14-13-17-11-5-6-15-7-10(11)12(18-13)16-8-1-3-9(19)4-2-8/h1-4,15,19H,5-7H2,(H,16,17,18)
InChIKeyCYKIVEFNGYSKLR-UHFFFAOYSA-N
XLogP2.22
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol?
The IUPAC name of 4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol (CID 117101998) is 4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol.
What is the SMILES notation for 4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol?
The canonical SMILES for 4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol is Oc1ccc(Nc2nc(Cl)nc3c2CNCC3)cc1.
What is the InChIKey of 4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol?
The InChIKey is CYKIVEFNGYSKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O/c14-13-17-11-5-6-15-7-10(11)12(18-13)16-8-1-3-9(19)4-2-8/h1-4,15,19H,5-7H2,(H,16,17,18).
What are the key properties of 4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol?
4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol has a molecular weight of 276.73 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol is sourced from PubChem (CID 117101998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).