4-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]phenol

C12H13ClN4O — CID 2037850

IUPAC4-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]phenol
SMILESNc1c(Cl)ncnc1NCCc1ccc(O)cc1
InChIInChI=1S/C12H13ClN4O/c13-11-10(14)12(17-7-16-11)15-6-5-8-1-3-9(18)4-2-8/h1-4,7,18H,5-6,14H2,(H,15,16,17)
InChIKeyPERVCOYWZSKBKG-UHFFFAOYSA-N
MW264.72 g/mol
LogP2.07
Rot. Bonds4

About 4-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]phenol

4-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]phenol (PubChem CID 2037850) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 4-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]phenol
PubChem CID2037850
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name4-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]phenol
SMILESNc1c(Cl)ncnc1NCCc1ccc(O)cc1
InChIInChI=1S/C12H13ClN4O/c13-11-10(14)12(17-7-16-11)15-6-5-8-1-3-9(18)4-2-8/h1-4,7,18H,5-6,14H2,(H,15,16,17)
InChIKeyPERVCOYWZSKBKG-UHFFFAOYSA-N
XLogP2.07
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]phenol?
The IUPAC name of 4-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]phenol (CID 2037850) is 4-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]phenol?
The canonical SMILES for 4-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]phenol is Nc1c(Cl)ncnc1NCCc1ccc(O)cc1.
What is the InChIKey of 4-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]phenol?
The InChIKey is PERVCOYWZSKBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c13-11-10(14)12(17-7-16-11)15-6-5-8-1-3-9(18)4-2-8/h1-4,7,18H,5-6,14H2,(H,15,16,17).
What are the key properties of 4-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]phenol?
4-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]phenol has a molecular weight of 264.72 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-amino-6-chloropyrimidin-4-yl)amino]ethyl]phenol is sourced from PubChem (CID 2037850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).