N-[3-[benzyl(butyl)amino]propyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide

C22H28N4O3 — CID 15987612

IUPACN-[3-[benzyl(butyl)amino]propyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide
SMILESCCCCN(CCCNC(=O)c1c(C)oc2nc[nH]c(=O)c12)Cc1ccccc1
InChIInChI=1S/C22H28N4O3/c1-3-4-12-26(14-17-9-6-5-7-10-17)13-8-11-23-20(27)18-16(2)29-22-19(18)21(28)24-15-25-22/h5-7,9-10,15H,3-4,8,11-14H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyZMUSLFABLOWGEY-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.25
Rot. Bonds10

About N-[3-[benzyl(butyl)amino]propyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide

N-[3-[benzyl(butyl)amino]propyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 15987612) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[3-[benzyl(butyl)amino]propyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(butyl)amino]propyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide
PubChem CID15987612
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[3-[benzyl(butyl)amino]propyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide
SMILESCCCCN(CCCNC(=O)c1c(C)oc2nc[nH]c(=O)c12)Cc1ccccc1
InChIInChI=1S/C22H28N4O3/c1-3-4-12-26(14-17-9-6-5-7-10-17)13-8-11-23-20(27)18-16(2)29-22-19(18)21(28)24-15-25-22/h5-7,9-10,15H,3-4,8,11-14H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyZMUSLFABLOWGEY-UHFFFAOYSA-N
XLogP3.25
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[benzyl(butyl)amino]propyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[3-[benzyl(butyl)amino]propyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide (CID 15987612) is N-[3-[benzyl(butyl)amino]propyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[benzyl(butyl)amino]propyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[benzyl(butyl)amino]propyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide is CCCCN(CCCNC(=O)c1c(C)oc2nc[nH]c(=O)c12)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(butyl)amino]propyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is ZMUSLFABLOWGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-4-12-26(14-17-9-6-5-7-10-17)13-8-11-23-20(27)18-16(2)29-22-19(18)21(28)24-15-25-22/h5-7,9-10,15H,3-4,8,11-14H2,1-2H3,(H,23,27)(H,24,25,28).
What are the key properties of N-[3-[benzyl(butyl)amino]propyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide?
N-[3-[benzyl(butyl)amino]propyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(butyl)amino]propyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 15987612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).