N-[4-(2,4-dichlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C18H12Cl2N4O — CID 166464576

IUPACN-[4-(2,4-dichlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)c(Cl)c1
InChIInChI=1S/C18H12Cl2N4O/c19-11-1-6-16(15(20)9-11)25-13-4-2-12(3-5-13)24-18-14-7-8-21-17(14)22-10-23-18/h1-10H,(H2,21,22,23,24)
InChIKeyPEJDSGDBWVOOSF-UHFFFAOYSA-N
MW371.23 g/mol
LogP5.80
Rot. Bonds4

About N-[4-(2,4-dichlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[4-(2,4-dichlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 166464576) has the molecular formula C18H12Cl2N4O and a molecular weight of 371.23 g/mol. Its IUPAC name is N-[4-(2,4-dichlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(2,4-dichlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID166464576
Molecular FormulaC18H12Cl2N4O
Molecular Weight371.23 g/mol
Exact Mass370.04
IUPAC NameN-[4-(2,4-dichlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)c(Cl)c1
InChIInChI=1S/C18H12Cl2N4O/c19-11-1-6-16(15(20)9-11)25-13-4-2-12(3-5-13)24-18-14-7-8-21-17(14)22-10-23-18/h1-10H,(H2,21,22,23,24)
InChIKeyPEJDSGDBWVOOSF-UHFFFAOYSA-N
XLogP5.80
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.23
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dichlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(2,4-dichlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 166464576) is N-[4-(2,4-dichlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(2,4-dichlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(2,4-dichlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Clc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)c(Cl)c1.
What is the InChIKey of N-[4-(2,4-dichlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PEJDSGDBWVOOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O/c19-11-1-6-16(15(20)9-11)25-13-4-2-12(3-5-13)24-18-14-7-8-21-17(14)22-10-23-18/h1-10H,(H2,21,22,23,24).
What are the key properties of N-[4-(2,4-dichlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[4-(2,4-dichlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 371.23 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dichlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166464576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).