6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hex-5-ynamide

C18H19N3O3 — CID 11638416

IUPAC6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hex-5-ynamide
SMILESCc1cn(Cc2ccc(C#CCCCC(N)=O)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H19N3O3/c1-13-11-21(18(24)20-17(13)23)12-15-9-7-14(8-10-15)5-3-2-4-6-16(19)22/h7-11H,2,4,6,12H2,1H3,(H2,19,22)(H,20,23,24)
InChIKeyRPUOLZBROYGFQV-UHFFFAOYSA-N
MW325.37 g/mol
LogP0.90
Rot. Bonds5

About 6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hex-5-ynamide

6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hex-5-ynamide (PubChem CID 11638416) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hex-5-ynamide.

Molecular Properties

Compound Name6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hex-5-ynamide
PubChem CID11638416
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hex-5-ynamide
SMILESCc1cn(Cc2ccc(C#CCCCC(N)=O)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H19N3O3/c1-13-11-21(18(24)20-17(13)23)12-15-9-7-14(8-10-15)5-3-2-4-6-16(19)22/h7-11H,2,4,6,12H2,1H3,(H2,19,22)(H,20,23,24)
InChIKeyRPUOLZBROYGFQV-UHFFFAOYSA-N
XLogP0.90
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hex-5-ynamide?
The IUPAC name of 6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hex-5-ynamide (CID 11638416) is 6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hex-5-ynamide.
What is the SMILES notation for 6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hex-5-ynamide?
The canonical SMILES for 6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hex-5-ynamide is Cc1cn(Cc2ccc(C#CCCCC(N)=O)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hex-5-ynamide?
The InChIKey is RPUOLZBROYGFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-13-11-21(18(24)20-17(13)23)12-15-9-7-14(8-10-15)5-3-2-4-6-16(19)22/h7-11H,2,4,6,12H2,1H3,(H2,19,22)(H,20,23,24).
What are the key properties of 6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hex-5-ynamide?
6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hex-5-ynamide has a molecular weight of 325.37 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hex-5-ynamide is sourced from PubChem (CID 11638416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).