4-[2-(4-hydroxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile

C17H15N5O — CID 6539308

IUPAC4-[2-(4-hydroxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile
SMILESCc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2ccc(O)cc2)n1
InChIInChI=1S/C17H15N5O/c1-10-15(9-18)20-11(2)16(10)14-7-8-19-17(22-14)21-12-3-5-13(23)6-4-12/h3-8,20,23H,1-2H3,(H,19,21,22)
InChIKeySOZCYADPJSCHBP-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.41
Rot. Bonds3

About 4-[2-(4-hydroxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile

4-[2-(4-hydroxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile (PubChem CID 6539308) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is 4-[2-(4-hydroxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-hydroxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile
PubChem CID6539308
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Name4-[2-(4-hydroxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile
SMILESCc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2ccc(O)cc2)n1
InChIInChI=1S/C17H15N5O/c1-10-15(9-18)20-11(2)16(10)14-7-8-19-17(22-14)21-12-3-5-13(23)6-4-12/h3-8,20,23H,1-2H3,(H,19,21,22)
InChIKeySOZCYADPJSCHBP-UHFFFAOYSA-N
XLogP3.41
TPSA97.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[2-(4-hydroxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile (CID 6539308) is 4-[2-(4-hydroxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[2-(4-hydroxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[2-(4-hydroxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile is Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2ccc(O)cc2)n1.
What is the InChIKey of 4-[2-(4-hydroxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile?
The InChIKey is SOZCYADPJSCHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O/c1-10-15(9-18)20-11(2)16(10)14-7-8-19-17(22-14)21-12-3-5-13(23)6-4-12/h3-8,20,23H,1-2H3,(H,19,21,22).
What are the key properties of 4-[2-(4-hydroxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile?
4-[2-(4-hydroxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile has a molecular weight of 305.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 6539308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).