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

C18H21Cl2N5O — CID 69167178

IUPAC4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCCN(CC)CCOc1cc(-c2nc(N)nc3cc[nH]c23)c(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2N5O/c1-3-25(4-2)7-8-26-15-9-11(12(19)10-13(15)20)16-17-14(5-6-22-17)23-18(21)24-16/h5-6,9-10,22H,3-4,7-8H2,1-2H3,(H2,21,23,24)
InChIKeyWAAMGGJQANNKMF-UHFFFAOYSA-N
MW394.31 g/mol
LogP4.23
Rot. Bonds7

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

4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 69167178) has the molecular formula C18H21Cl2N5O and a molecular weight of 394.31 g/mol. Its IUPAC name is 4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID69167178
Molecular FormulaC18H21Cl2N5O
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Name4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCCN(CC)CCOc1cc(-c2nc(N)nc3cc[nH]c23)c(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2N5O/c1-3-25(4-2)7-8-26-15-9-11(12(19)10-13(15)20)16-17-14(5-6-22-17)23-18(21)24-16/h5-6,9-10,22H,3-4,7-8H2,1-2H3,(H2,21,23,24)
InChIKeyWAAMGGJQANNKMF-UHFFFAOYSA-N
XLogP4.23
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 54.23
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-(diethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine (CID 69167178) is 4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine is CCN(CC)CCOc1cc(-c2nc(N)nc3cc[nH]c23)c(Cl)cc1Cl.
What is the InChIKey of 4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is WAAMGGJQANNKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O/c1-3-25(4-2)7-8-26-15-9-11(12(19)10-13(15)20)16-17-14(5-6-22-17)23-18(21)24-16/h5-6,9-10,22H,3-4,7-8H2,1-2H3,(H2,21,23,24).
What are the key properties of 4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 394.31 g/mol, XLogP of 4.23, 7 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-(diethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 69167178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).