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

C19H15ClN4O — CID 56851592

IUPACN-[3-chloro-4-(3-methylphenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
InChIInChI=1S/C19H15ClN4O/c1-12-3-2-4-14(9-12)25-17-6-5-13(10-15(17)20)24-19-18-16(7-8-21-18)22-11-23-19/h2-11,21H,1H3,(H,22,23,24)
InChIKeyHHAXMCRVXIYOJR-UHFFFAOYSA-N
MW350.81 g/mol
LogP5.46
Rot. Bonds4

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

N-[3-chloro-4-(3-methylphenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 56851592) has the molecular formula C19H15ClN4O and a molecular weight of 350.81 g/mol. Its IUPAC name is N-[3-chloro-4-(3-methylphenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(3-methylphenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID56851592
Molecular FormulaC19H15ClN4O
Molecular Weight350.81 g/mol
Exact Mass350.09
IUPAC NameN-[3-chloro-4-(3-methylphenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
InChIInChI=1S/C19H15ClN4O/c1-12-3-2-4-14(9-12)25-17-6-5-13(10-15(17)20)24-19-18-16(7-8-21-18)22-11-23-19/h2-11,21H,1H3,(H,22,23,24)
InChIKeyHHAXMCRVXIYOJR-UHFFFAOYSA-N
XLogP5.46
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.81
LogP ≤ 55.46
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-(3-methylphenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-(3-methylphenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 56851592) is N-[3-chloro-4-(3-methylphenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(3-methylphenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(3-methylphenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is Cc1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-(3-methylphenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is HHAXMCRVXIYOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O/c1-12-3-2-4-14(9-12)25-17-6-5-13(10-15(17)20)24-19-18-16(7-8-21-18)22-11-23-19/h2-11,21H,1H3,(H,22,23,24).
What are the key properties of N-[3-chloro-4-(3-methylphenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
N-[3-chloro-4-(3-methylphenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 350.81 g/mol, XLogP of 5.46, 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-(3-methylphenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56851592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).