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

C18H17N5O — CID 6539310

IUPAC4-[2-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile
SMILESCc1ccc(Nc2nccc(-c3c(C)[nH]c(C#N)c3C)n2)cc1O
InChIInChI=1S/C18H17N5O/c1-10-4-5-13(8-16(10)24)22-18-20-7-6-14(23-18)17-11(2)15(9-19)21-12(17)3/h4-8,21,24H,1-3H3,(H,20,22,23)
InChIKeyHYMYXKKKNFGXRB-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.72
Rot. Bonds3

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

4-[2-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile (PubChem CID 6539310) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 4-[2-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[2-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile
PubChem CID6539310
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name4-[2-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile
SMILESCc1ccc(Nc2nccc(-c3c(C)[nH]c(C#N)c3C)n2)cc1O
InChIInChI=1S/C18H17N5O/c1-10-4-5-13(8-16(10)24)22-18-20-7-6-14(23-18)17-11(2)15(9-19)21-12(17)3/h4-8,21,24H,1-3H3,(H,20,22,23)
InChIKeyHYMYXKKKNFGXRB-UHFFFAOYSA-N
XLogP3.72
TPSA97.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[2-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile (CID 6539310) is 4-[2-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[2-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[2-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile is Cc1ccc(Nc2nccc(-c3c(C)[nH]c(C#N)c3C)n2)cc1O.
What is the InChIKey of 4-[2-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile?
The InChIKey is HYMYXKKKNFGXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-10-4-5-13(8-16(10)24)22-18-20-7-6-14(23-18)17-11(2)15(9-19)21-12(17)3/h4-8,21,24H,1-3H3,(H,20,22,23).
What are the key properties of 4-[2-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile?
4-[2-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile has a molecular weight of 319.37 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 6539310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).