N-[3-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-4-methylpentanamide

C16H23N3O3 — CID 168810176

IUPACN-[3-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-4-methylpentanamide
SMILESCC(C)CCC(=O)NCC#Cc1cn(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C16H23N3O3/c1-11(2)7-8-14(20)17-9-5-6-13-10-19(12(3)4)16(22)18-15(13)21/h10-12H,7-9H2,1-4H3,(H,17,20)(H,18,21,22)
InChIKeyMIRUFYHEORWMAR-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.02
Rot. Bonds5

About N-[3-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-4-methylpentanamide

N-[3-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-4-methylpentanamide (PubChem CID 168810176) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is N-[3-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[3-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-4-methylpentanamide
PubChem CID168810176
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC NameN-[3-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-4-methylpentanamide
SMILESCC(C)CCC(=O)NCC#Cc1cn(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C16H23N3O3/c1-11(2)7-8-14(20)17-9-5-6-13-10-19(12(3)4)16(22)18-15(13)21/h10-12H,7-9H2,1-4H3,(H,17,20)(H,18,21,22)
InChIKeyMIRUFYHEORWMAR-UHFFFAOYSA-N
XLogP1.02
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-4-methylpentanamide?
The IUPAC name of N-[3-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-4-methylpentanamide (CID 168810176) is N-[3-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-4-methylpentanamide.
What is the SMILES notation for N-[3-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-4-methylpentanamide?
The canonical SMILES for N-[3-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-4-methylpentanamide is CC(C)CCC(=O)NCC#Cc1cn(C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[3-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-4-methylpentanamide?
The InChIKey is MIRUFYHEORWMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-11(2)7-8-14(20)17-9-5-6-13-10-19(12(3)4)16(22)18-15(13)21/h10-12H,7-9H2,1-4H3,(H,17,20)(H,18,21,22).
What are the key properties of N-[3-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-4-methylpentanamide?
N-[3-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-4-methylpentanamide has a molecular weight of 305.38 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-4-methylpentanamide is sourced from PubChem (CID 168810176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).