N-butyl-2-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]acetamide

C32H25N3O3 — CID 134816624

IUPACN-butyl-2-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]acetamide
SMILESCCCCNC(=O)Cn1cc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)c(=O)[nH]c1=O
InChIInChI=1S/C32H25N3O3/c1-2-3-17-33-28(36)19-35-18-22(31(37)34-32(35)38)14-13-20-15-16-27-25-11-5-8-21-7-4-10-24(29(21)25)26-12-6-9-23(20)30(26)27/h4-12,15-16,18H,2-3,17,19H2,1H3,(H,33,36)(H,34,37,38)
InChIKeyJUWRCSOGOJYHOV-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.90
Rot. Bonds5

About N-butyl-2-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]acetamide

N-butyl-2-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]acetamide (PubChem CID 134816624) has the molecular formula C32H25N3O3 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-butyl-2-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]acetamide
PubChem CID134816624
Molecular FormulaC32H25N3O3
Molecular Weight499.57 g/mol
Exact Mass499.19
IUPAC NameN-butyl-2-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]acetamide
SMILESCCCCNC(=O)Cn1cc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)c(=O)[nH]c1=O
InChIInChI=1S/C32H25N3O3/c1-2-3-17-33-28(36)19-35-18-22(31(37)34-32(35)38)14-13-20-15-16-27-25-11-5-8-21-7-4-10-24(29(21)25)26-12-6-9-23(20)30(26)27/h4-12,15-16,18H,2-3,17,19H2,1H3,(H,33,36)(H,34,37,38)
InChIKeyJUWRCSOGOJYHOV-UHFFFAOYSA-N
XLogP4.90
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]acetamide?
The IUPAC name of N-butyl-2-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]acetamide (CID 134816624) is N-butyl-2-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]acetamide is CCCCNC(=O)Cn1cc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)c(=O)[nH]c1=O.
What is the InChIKey of N-butyl-2-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]acetamide?
The InChIKey is JUWRCSOGOJYHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O3/c1-2-3-17-33-28(36)19-35-18-22(31(37)34-32(35)38)14-13-20-15-16-27-25-11-5-8-21-7-4-10-24(29(21)25)26-12-6-9-23(20)30(26)27/h4-12,15-16,18H,2-3,17,19H2,1H3,(H,33,36)(H,34,37,38).
What are the key properties of N-butyl-2-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]acetamide?
N-butyl-2-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]acetamide has a molecular weight of 499.57 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]acetamide is sourced from PubChem (CID 134816624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).