N-butan-2-yl-2,4-dioxo-N-(3-phenylprop-2-ynyl)-1H-pyrimidine-6-carboxamide

C18H19N3O3 — CID 47000449

IUPACN-butan-2-yl-2,4-dioxo-N-(3-phenylprop-2-ynyl)-1H-pyrimidine-6-carboxamide
SMILESCCC(C)N(CC#Cc1ccccc1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C18H19N3O3/c1-3-13(2)21(11-7-10-14-8-5-4-6-9-14)17(23)15-12-16(22)20-18(24)19-15/h4-6,8-9,12-13H,3,11H2,1-2H3,(H2,19,20,22,24)
InChIKeyMKZFSAZVHUVJCC-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.36
Rot. Bonds4

About N-butan-2-yl-2,4-dioxo-N-(3-phenylprop-2-ynyl)-1H-pyrimidine-6-carboxamide

N-butan-2-yl-2,4-dioxo-N-(3-phenylprop-2-ynyl)-1H-pyrimidine-6-carboxamide (PubChem CID 47000449) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-butan-2-yl-2,4-dioxo-N-(3-phenylprop-2-ynyl)-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2,4-dioxo-N-(3-phenylprop-2-ynyl)-1H-pyrimidine-6-carboxamide
PubChem CID47000449
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC NameN-butan-2-yl-2,4-dioxo-N-(3-phenylprop-2-ynyl)-1H-pyrimidine-6-carboxamide
SMILESCCC(C)N(CC#Cc1ccccc1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C18H19N3O3/c1-3-13(2)21(11-7-10-14-8-5-4-6-9-14)17(23)15-12-16(22)20-18(24)19-15/h4-6,8-9,12-13H,3,11H2,1-2H3,(H2,19,20,22,24)
InChIKeyMKZFSAZVHUVJCC-UHFFFAOYSA-N
XLogP1.36
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butan-2-yl-2,4-dioxo-N-(3-phenylprop-2-ynyl)-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-butan-2-yl-2,4-dioxo-N-(3-phenylprop-2-ynyl)-1H-pyrimidine-6-carboxamide (CID 47000449) is N-butan-2-yl-2,4-dioxo-N-(3-phenylprop-2-ynyl)-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-butan-2-yl-2,4-dioxo-N-(3-phenylprop-2-ynyl)-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-butan-2-yl-2,4-dioxo-N-(3-phenylprop-2-ynyl)-1H-pyrimidine-6-carboxamide is CCC(C)N(CC#Cc1ccccc1)C(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of N-butan-2-yl-2,4-dioxo-N-(3-phenylprop-2-ynyl)-1H-pyrimidine-6-carboxamide?
The InChIKey is MKZFSAZVHUVJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-3-13(2)21(11-7-10-14-8-5-4-6-9-14)17(23)15-12-16(22)20-18(24)19-15/h4-6,8-9,12-13H,3,11H2,1-2H3,(H2,19,20,22,24).
What are the key properties of N-butan-2-yl-2,4-dioxo-N-(3-phenylprop-2-ynyl)-1H-pyrimidine-6-carboxamide?
N-butan-2-yl-2,4-dioxo-N-(3-phenylprop-2-ynyl)-1H-pyrimidine-6-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2,4-dioxo-N-(3-phenylprop-2-ynyl)-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 47000449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).