5-[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one

C17H16FN5O — CID 118741316

IUPAC5-[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(-c2ccnc(NCCc3ccc(F)cc3)n2)c(=O)[nH]1
InChIInChI=1S/C17H16FN5O/c1-11-21-10-14(16(24)22-11)15-7-9-20-17(23-15)19-8-6-12-2-4-13(18)5-3-12/h2-5,7,9-10H,6,8H2,1H3,(H,19,20,23)(H,21,22,24)
InChIKeyQYOHIJRGJGYHQU-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.33
Rot. Bonds5

About 5-[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one

5-[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 118741316) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is 5-[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID118741316
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name5-[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(-c2ccnc(NCCc3ccc(F)cc3)n2)c(=O)[nH]1
InChIInChI=1S/C17H16FN5O/c1-11-21-10-14(16(24)22-11)15-7-9-20-17(23-15)19-8-6-12-2-4-13(18)5-3-12/h2-5,7,9-10H,6,8H2,1H3,(H,19,20,23)(H,21,22,24)
InChIKeyQYOHIJRGJGYHQU-UHFFFAOYSA-N
XLogP2.33
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 118741316) is 5-[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one is Cc1ncc(-c2ccnc(NCCc3ccc(F)cc3)n2)c(=O)[nH]1.
What is the InChIKey of 5-[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is QYOHIJRGJGYHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-11-21-10-14(16(24)22-11)15-7-9-20-17(23-15)19-8-6-12-2-4-13(18)5-3-12/h2-5,7,9-10H,6,8H2,1H3,(H,19,20,23)(H,21,22,24).
What are the key properties of 5-[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
5-[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 325.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 118741316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).