4-[2,4-dichloro-5-[2-(dimethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine

C16H17Cl2N5O — CID 71098844

IUPAC4-[2,4-dichloro-5-[2-(dimethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCN(C)CCOc1cc(-c2nc(N)nc3cc[nH]c23)c(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2N5O/c1-23(2)5-6-24-13-7-9(10(17)8-11(13)18)14-15-12(3-4-20-15)21-16(19)22-14/h3-4,7-8,20H,5-6H2,1-2H3,(H2,19,21,22)
InChIKeyQKRALBLRBKCUCF-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.45
Rot. Bonds5

About 4-[2,4-dichloro-5-[2-(dimethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine

4-[2,4-dichloro-5-[2-(dimethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 71098844) has the molecular formula C16H17Cl2N5O and a molecular weight of 366.25 g/mol. Its IUPAC name is 4-[2,4-dichloro-5-[2-(dimethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2,4-dichloro-5-[2-(dimethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID71098844
Molecular FormulaC16H17Cl2N5O
Molecular Weight366.25 g/mol
Exact Mass365.08
IUPAC Name4-[2,4-dichloro-5-[2-(dimethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCN(C)CCOc1cc(-c2nc(N)nc3cc[nH]c23)c(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2N5O/c1-23(2)5-6-24-13-7-9(10(17)8-11(13)18)14-15-12(3-4-20-15)21-16(19)22-14/h3-4,7-8,20H,5-6H2,1-2H3,(H2,19,21,22)
InChIKeyQKRALBLRBKCUCF-UHFFFAOYSA-N
XLogP3.45
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dichloro-5-[2-(dimethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-[2,4-dichloro-5-[2-(dimethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine (CID 71098844) is 4-[2,4-dichloro-5-[2-(dimethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[2,4-dichloro-5-[2-(dimethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-[2,4-dichloro-5-[2-(dimethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine is CN(C)CCOc1cc(-c2nc(N)nc3cc[nH]c23)c(Cl)cc1Cl.
What is the InChIKey of 4-[2,4-dichloro-5-[2-(dimethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is QKRALBLRBKCUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O/c1-23(2)5-6-24-13-7-9(10(17)8-11(13)18)14-15-12(3-4-20-15)21-16(19)22-14/h3-4,7-8,20H,5-6H2,1-2H3,(H2,19,21,22).
What are the key properties of 4-[2,4-dichloro-5-[2-(dimethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
4-[2,4-dichloro-5-[2-(dimethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 366.25 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dichloro-5-[2-(dimethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 71098844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).