N-hexyl-2,4-dioxo-5-phenylpyrimidine-1-carboxamide

C17H21N3O3 — CID 71654890

IUPACN-hexyl-2,4-dioxo-5-phenylpyrimidine-1-carboxamide
SMILESCCCCCCNC(=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H21N3O3/c1-2-3-4-8-11-18-16(22)20-12-14(15(21)19-17(20)23)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,18,22)(H,19,21,23)
InChIKeyBBZFIIUFDXKSHN-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.34
Rot. Bonds6

About N-hexyl-2,4-dioxo-5-phenylpyrimidine-1-carboxamide

N-hexyl-2,4-dioxo-5-phenylpyrimidine-1-carboxamide (PubChem CID 71654890) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-hexyl-2,4-dioxo-5-phenylpyrimidine-1-carboxamide.

Molecular Properties

Compound NameN-hexyl-2,4-dioxo-5-phenylpyrimidine-1-carboxamide
PubChem CID71654890
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-hexyl-2,4-dioxo-5-phenylpyrimidine-1-carboxamide
SMILESCCCCCCNC(=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H21N3O3/c1-2-3-4-8-11-18-16(22)20-12-14(15(21)19-17(20)23)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,18,22)(H,19,21,23)
InChIKeyBBZFIIUFDXKSHN-UHFFFAOYSA-N
XLogP2.34
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hexyl-2,4-dioxo-5-phenylpyrimidine-1-carboxamide?
The IUPAC name of N-hexyl-2,4-dioxo-5-phenylpyrimidine-1-carboxamide (CID 71654890) is N-hexyl-2,4-dioxo-5-phenylpyrimidine-1-carboxamide.
What is the SMILES notation for N-hexyl-2,4-dioxo-5-phenylpyrimidine-1-carboxamide?
The canonical SMILES for N-hexyl-2,4-dioxo-5-phenylpyrimidine-1-carboxamide is CCCCCCNC(=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-hexyl-2,4-dioxo-5-phenylpyrimidine-1-carboxamide?
The InChIKey is BBZFIIUFDXKSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-3-4-8-11-18-16(22)20-12-14(15(21)19-17(20)23)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,18,22)(H,19,21,23).
What are the key properties of N-hexyl-2,4-dioxo-5-phenylpyrimidine-1-carboxamide?
N-hexyl-2,4-dioxo-5-phenylpyrimidine-1-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2,4-dioxo-5-phenylpyrimidine-1-carboxamide is sourced from PubChem (CID 71654890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).