4-[1-[[2-amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]phenol

C20H17ClN4O — CID 18452538

IUPAC4-[1-[[2-amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]phenol
SMILESCC(Nc1nc(N)ncc1C#Cc1ccc(Cl)cc1)c1ccc(O)cc1
InChIInChI=1S/C20H17ClN4O/c1-13(15-6-10-18(26)11-7-15)24-19-16(12-23-20(22)25-19)5-2-14-3-8-17(21)9-4-14/h3-4,6-13,26H,1H3,(H3,22,23,24,25)
InChIKeySRLHYMNGXLLGCE-UHFFFAOYSA-N
MW364.84 g/mol
LogP3.99
Rot. Bonds3

About 4-[1-[[2-amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]phenol

4-[1-[[2-amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]phenol (PubChem CID 18452538) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is 4-[1-[[2-amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[1-[[2-amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]phenol
PubChem CID18452538
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name4-[1-[[2-amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]phenol
SMILESCC(Nc1nc(N)ncc1C#Cc1ccc(Cl)cc1)c1ccc(O)cc1
InChIInChI=1S/C20H17ClN4O/c1-13(15-6-10-18(26)11-7-15)24-19-16(12-23-20(22)25-19)5-2-14-3-8-17(21)9-4-14/h3-4,6-13,26H,1H3,(H3,22,23,24,25)
InChIKeySRLHYMNGXLLGCE-UHFFFAOYSA-N
XLogP3.99
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]phenol?
The IUPAC name of 4-[1-[[2-amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]phenol (CID 18452538) is 4-[1-[[2-amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[1-[[2-amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[1-[[2-amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]phenol is CC(Nc1nc(N)ncc1C#Cc1ccc(Cl)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[[2-amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]phenol?
The InChIKey is SRLHYMNGXLLGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c1-13(15-6-10-18(26)11-7-15)24-19-16(12-23-20(22)25-19)5-2-14-3-8-17(21)9-4-14/h3-4,6-13,26H,1H3,(H3,22,23,24,25).
What are the key properties of 4-[1-[[2-amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]phenol?
4-[1-[[2-amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]phenol has a molecular weight of 364.84 g/mol, XLogP of 3.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 18452538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).