5-chloro-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1H-pyrimidin-6-one

C13H13ClN4O — CID 136978814

IUPAC5-chloro-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cccc3c2CCNC3)c1Cl
InChIInChI=1S/C13H13ClN4O/c14-11-12(16-7-17-13(11)19)18-10-3-1-2-8-6-15-5-4-9(8)10/h1-3,7,15H,4-6H2,(H2,16,17,18,19)
InChIKeyCJAAURGJLBCALW-UHFFFAOYSA-N
MW276.73 g/mol
LogP1.81
Rot. Bonds2

About 5-chloro-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1H-pyrimidin-6-one

5-chloro-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1H-pyrimidin-6-one (PubChem CID 136978814) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is 5-chloro-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1H-pyrimidin-6-one
PubChem CID136978814
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name5-chloro-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cccc3c2CCNC3)c1Cl
InChIInChI=1S/C13H13ClN4O/c14-11-12(16-7-17-13(11)19)18-10-3-1-2-8-6-15-5-4-9(8)10/h1-3,7,15H,4-6H2,(H2,16,17,18,19)
InChIKeyCJAAURGJLBCALW-UHFFFAOYSA-N
XLogP1.81
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-chloro-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1H-pyrimidin-6-one 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 5-chloro-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1H-pyrimidin-6-one (CID 136978814) is 5-chloro-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(Nc2cccc3c2CCNC3)c1Cl.
What is the InChIKey of 5-chloro-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1H-pyrimidin-6-one?
The InChIKey is CJAAURGJLBCALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O/c14-11-12(16-7-17-13(11)19)18-10-3-1-2-8-6-15-5-4-9(8)10/h1-3,7,15H,4-6H2,(H2,16,17,18,19).
What are the key properties of 5-chloro-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1H-pyrimidin-6-one?
5-chloro-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1H-pyrimidin-6-one has a molecular weight of 276.73 g/mol, XLogP of 1.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136978814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).