4-[(2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]aniline

C18H13ClN4O — CID 95929512

IUPAC4-[(2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]aniline
SMILESNc1ccc(Oc2nc(Cl)nc3cc(-c4ccccc4)[nH]c23)cc1
InChIInChI=1S/C18H13ClN4O/c19-18-22-15-10-14(11-4-2-1-3-5-11)21-16(15)17(23-18)24-13-8-6-12(20)7-9-13/h1-10,21H,20H2
InChIKeyPPMCXSYFFDVLCS-UHFFFAOYSA-N
MW336.78 g/mol
LogP4.65
Rot. Bonds3

About 4-[(2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]aniline

4-[(2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]aniline (PubChem CID 95929512) has the molecular formula C18H13ClN4O and a molecular weight of 336.78 g/mol. Its IUPAC name is 4-[(2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]aniline.

Molecular Properties

Compound Name4-[(2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]aniline
PubChem CID95929512
Molecular FormulaC18H13ClN4O
Molecular Weight336.78 g/mol
Exact Mass336.08
IUPAC Name4-[(2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]aniline
SMILESNc1ccc(Oc2nc(Cl)nc3cc(-c4ccccc4)[nH]c23)cc1
InChIInChI=1S/C18H13ClN4O/c19-18-22-15-10-14(11-4-2-1-3-5-11)21-16(15)17(23-18)24-13-8-6-12(20)7-9-13/h1-10,21H,20H2
InChIKeyPPMCXSYFFDVLCS-UHFFFAOYSA-N
XLogP4.65
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine
CID 124603534
ethane;3-fluoro-4-[(6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]aniline
CID 143171765
5-phenoxy-2-phenyl-1H-indol-7-amine
CID 173108757
2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine
CID 72698299
4-chloro-6-(4-phenylphenoxy)-1,3,5-triazin-2-amine
CID 80867587
4-phenoxyaniline
CID 158390066
1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]urea;4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline
CID 159683979
6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 10685135
2-chloro-5-fluoro-4-(4-phenylphenoxy)pyrimidine
CID 79081506
4-(4-aminophenoxy)-5-chloro-N-propan-2-ylpyrimidin-2-amine
CID 172765369
3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)aniline
CID 170034814
3-(4-aminophenoxy)-5-phenoxyaniline
CID 686776

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]aniline?
The IUPAC name of 4-[(2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]aniline (CID 95929512) is 4-[(2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]aniline.
What is the SMILES notation for 4-[(2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]aniline?
The canonical SMILES for 4-[(2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]aniline is Nc1ccc(Oc2nc(Cl)nc3cc(-c4ccccc4)[nH]c23)cc1.
What is the InChIKey of 4-[(2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]aniline?
The InChIKey is PPMCXSYFFDVLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O/c19-18-22-15-10-14(11-4-2-1-3-5-11)21-16(15)17(23-18)24-13-8-6-12(20)7-9-13/h1-10,21H,20H2.
What are the key properties of 4-[(2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]aniline?
4-[(2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]aniline has a molecular weight of 336.78 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]aniline is sourced from PubChem (CID 95929512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).