N-(3-chloro-4-phenoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C18H13ClN4O — CID 56851290

IUPACN-(3-chloro-4-phenoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESClc1cc(Nc2ncnc3cc[nH]c23)ccc1Oc1ccccc1
InChIInChI=1S/C18H13ClN4O/c19-14-10-12(6-7-16(14)24-13-4-2-1-3-5-13)23-18-17-15(8-9-20-17)21-11-22-18/h1-11,20H,(H,21,22,23)
InChIKeyZXNLHZGFHDHRCO-UHFFFAOYSA-N
MW336.78 g/mol
LogP5.15
Rot. Bonds4

About N-(3-chloro-4-phenoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine

N-(3-chloro-4-phenoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 56851290) has the molecular formula C18H13ClN4O and a molecular weight of 336.78 g/mol. Its IUPAC name is N-(3-chloro-4-phenoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-phenoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID56851290
Molecular FormulaC18H13ClN4O
Molecular Weight336.78 g/mol
Exact Mass336.08
IUPAC NameN-(3-chloro-4-phenoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESClc1cc(Nc2ncnc3cc[nH]c23)ccc1Oc1ccccc1
InChIInChI=1S/C18H13ClN4O/c19-14-10-12(6-7-16(14)24-13-4-2-1-3-5-13)23-18-17-15(8-9-20-17)21-11-22-18/h1-11,20H,(H,21,22,23)
InChIKeyZXNLHZGFHDHRCO-UHFFFAOYSA-N
XLogP5.15
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.78
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-phenoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-phenoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 56851290) is N-(3-chloro-4-phenoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-phenoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-phenoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine is Clc1cc(Nc2ncnc3cc[nH]c23)ccc1Oc1ccccc1.
What is the InChIKey of N-(3-chloro-4-phenoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is ZXNLHZGFHDHRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O/c19-14-10-12(6-7-16(14)24-13-4-2-1-3-5-13)23-18-17-15(8-9-20-17)21-11-22-18/h1-11,20H,(H,21,22,23).
What are the key properties of N-(3-chloro-4-phenoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
N-(3-chloro-4-phenoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 336.78 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-phenoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56851290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).