N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine

C19H14Cl2N4O — CID 56849558

IUPACN-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21
InChIInChI=1S/C19H14Cl2N4O/c1-25-8-7-16-18(25)19(23-11-22-16)24-13-5-6-17(15(21)10-13)26-14-4-2-3-12(20)9-14/h2-11H,1H3,(H,22,23,24)
InChIKeyFXRLTQRMUHOCQN-UHFFFAOYSA-N
MW385.25 g/mol
LogP5.81
Rot. Bonds4

About N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine

N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 56849558) has the molecular formula C19H14Cl2N4O and a molecular weight of 385.25 g/mol. Its IUPAC name is N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID56849558
Molecular FormulaC19H14Cl2N4O
Molecular Weight385.25 g/mol
Exact Mass384.05
IUPAC NameN-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21
InChIInChI=1S/C19H14Cl2N4O/c1-25-8-7-16-18(25)19(23-11-22-16)24-13-5-6-17(15(21)10-13)26-14-4-2-3-12(20)9-14/h2-11H,1H3,(H,22,23,24)
InChIKeyFXRLTQRMUHOCQN-UHFFFAOYSA-N
XLogP5.81
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.25
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine (CID 56849558) is N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine is Cn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21.
What is the InChIKey of N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is FXRLTQRMUHOCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O/c1-25-8-7-16-18(25)19(23-11-22-16)24-13-5-6-17(15(21)10-13)26-14-4-2-3-12(20)9-14/h2-11H,1H3,(H,22,23,24).
What are the key properties of N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 385.25 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56849558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).