2,4-bis(3-hydroxyanilino)pyrimidine-5-carbonitrile

C17H13N5O2 — CID 22060633

IUPAC2,4-bis(3-hydroxyanilino)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Nc2cccc(O)c2)nc1Nc1cccc(O)c1
InChIInChI=1S/C17H13N5O2/c18-9-11-10-19-17(21-13-4-2-6-15(24)8-13)22-16(11)20-12-3-1-5-14(23)7-12/h1-8,10,23-24H,(H2,19,20,21,22)
InChIKeyMQOWJFVTNWEXPF-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.25
Rot. Bonds4

About 2,4-bis(3-hydroxyanilino)pyrimidine-5-carbonitrile

2,4-bis(3-hydroxyanilino)pyrimidine-5-carbonitrile (PubChem CID 22060633) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2,4-bis(3-hydroxyanilino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-bis(3-hydroxyanilino)pyrimidine-5-carbonitrile
PubChem CID22060633
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Name2,4-bis(3-hydroxyanilino)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Nc2cccc(O)c2)nc1Nc1cccc(O)c1
InChIInChI=1S/C17H13N5O2/c18-9-11-10-19-17(21-13-4-2-6-15(24)8-13)22-16(11)20-12-3-1-5-14(23)7-12/h1-8,10,23-24H,(H2,19,20,21,22)
InChIKeyMQOWJFVTNWEXPF-UHFFFAOYSA-N
XLogP3.25
TPSA114.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-hydroxyanilino)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-bis(3-hydroxyanilino)pyrimidine-5-carbonitrile (CID 22060633) is 2,4-bis(3-hydroxyanilino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-bis(3-hydroxyanilino)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-bis(3-hydroxyanilino)pyrimidine-5-carbonitrile is N#Cc1cnc(Nc2cccc(O)c2)nc1Nc1cccc(O)c1.
What is the InChIKey of 2,4-bis(3-hydroxyanilino)pyrimidine-5-carbonitrile?
The InChIKey is MQOWJFVTNWEXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c18-9-11-10-19-17(21-13-4-2-6-15(24)8-13)22-16(11)20-12-3-1-5-14(23)7-12/h1-8,10,23-24H,(H2,19,20,21,22).
What are the key properties of 2,4-bis(3-hydroxyanilino)pyrimidine-5-carbonitrile?
2,4-bis(3-hydroxyanilino)pyrimidine-5-carbonitrile has a molecular weight of 319.32 g/mol, XLogP of 3.25, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-hydroxyanilino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 22060633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).