(3-methylphenyl)-[2-(pyridin-4-ylmethylamino)pyrimidin-5-yl]methanone

C18H16N4O — CID 134539246

IUPAC(3-methylphenyl)-[2-(pyridin-4-ylmethylamino)pyrimidin-5-yl]methanone
SMILESCc1cccc(C(=O)c2cnc(NCc3ccncc3)nc2)c1
InChIInChI=1S/C18H16N4O/c1-13-3-2-4-15(9-13)17(23)16-11-21-18(22-12-16)20-10-14-5-7-19-8-6-14/h2-9,11-12H,10H2,1H3,(H,20,21,22)
InChIKeyUIPITXGFIQSTPQ-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.02
Rot. Bonds5

About (3-methylphenyl)-[2-(pyridin-4-ylmethylamino)pyrimidin-5-yl]methanone

(3-methylphenyl)-[2-(pyridin-4-ylmethylamino)pyrimidin-5-yl]methanone (PubChem CID 134539246) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is (3-methylphenyl)-[2-(pyridin-4-ylmethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[2-(pyridin-4-ylmethylamino)pyrimidin-5-yl]methanone
PubChem CID134539246
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name(3-methylphenyl)-[2-(pyridin-4-ylmethylamino)pyrimidin-5-yl]methanone
SMILESCc1cccc(C(=O)c2cnc(NCc3ccncc3)nc2)c1
InChIInChI=1S/C18H16N4O/c1-13-3-2-4-15(9-13)17(23)16-11-21-18(22-12-16)20-10-14-5-7-19-8-6-14/h2-9,11-12H,10H2,1H3,(H,20,21,22)
InChIKeyUIPITXGFIQSTPQ-UHFFFAOYSA-N
XLogP3.02
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[2-(pyridin-4-ylmethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of (3-methylphenyl)-[2-(pyridin-4-ylmethylamino)pyrimidin-5-yl]methanone (CID 134539246) is (3-methylphenyl)-[2-(pyridin-4-ylmethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[2-(pyridin-4-ylmethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[2-(pyridin-4-ylmethylamino)pyrimidin-5-yl]methanone is Cc1cccc(C(=O)c2cnc(NCc3ccncc3)nc2)c1.
What is the InChIKey of (3-methylphenyl)-[2-(pyridin-4-ylmethylamino)pyrimidin-5-yl]methanone?
The InChIKey is UIPITXGFIQSTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-13-3-2-4-15(9-13)17(23)16-11-21-18(22-12-16)20-10-14-5-7-19-8-6-14/h2-9,11-12H,10H2,1H3,(H,20,21,22).
What are the key properties of (3-methylphenyl)-[2-(pyridin-4-ylmethylamino)pyrimidin-5-yl]methanone?
(3-methylphenyl)-[2-(pyridin-4-ylmethylamino)pyrimidin-5-yl]methanone has a molecular weight of 304.35 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[2-(pyridin-4-ylmethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 134539246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).