3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione

C17H22N6O2 — CID 11759662

IUPAC3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCN=[N+]=[N-])c(=O)[nH]2)ccc1C
InChIInChI=1S/C17H22N6O2/c1-3-13-10-14(7-6-12(13)2)20-15-11-16(24)23(17(25)21-15)9-5-4-8-19-22-18/h6-7,10-11,20H,3-5,8-9H2,1-2H3,(H,21,25)
InChIKeyVHSOOOVDJZZZLS-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.24
Rot. Bonds8

About 3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione

3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione (PubChem CID 11759662) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
PubChem CID11759662
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCN=[N+]=[N-])c(=O)[nH]2)ccc1C
InChIInChI=1S/C17H22N6O2/c1-3-13-10-14(7-6-12(13)2)20-15-11-16(24)23(17(25)21-15)9-5-4-8-19-22-18/h6-7,10-11,20H,3-5,8-9H2,1-2H3,(H,21,25)
InChIKeyVHSOOOVDJZZZLS-UHFFFAOYSA-N
XLogP3.24
TPSA115.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Atglistatin
CID 71699712
6-(3,4-dimethylanilino)-1H-pyrimidine-2,4-dione
CID 737912
N-((Acetylamino)(4-(dimethylamino)phenyl)methyl)acetamide
CID 853046
3-(4-Hydroxybutyl)-6-(3-ethyl-4-methylanilino)uracil
CID 10448521
1-(1-Propionylpiperidin-4-yl)-3-m-tolylurea
CID 49782798
1-(1-Propionylpiperidin-4-yl)-3-p-tolylurea
CID 49782799
6-amino-5-bromo-1-(3,4-dimethylphenyl)-2,4(1H,3H)-pyrimidinedione
CID 1250749
6-(3-Ethyl-4-methyl-phenylamino)-3-(3-hydroxy-propyl)-1H-pyrimidine-2,4-dione
CID 509278
1,1-Dibutyl-3-(3,4-dimethylphenyl)urea
CID 3456501
1,1-Dibenzyl-3-(3,4-xylyl)urea
CID 3687938
1,1-Dibutyl-3-(2,3-xylyl)urea
CID 4157557
1,1-Dibutyl-3-(P-tolyl)urea
CID 4985948

Frequently Asked Questions

What is the IUPAC name of 3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione (CID 11759662) is 3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCCN=[N+]=[N-])c(=O)[nH]2)ccc1C.
What is the InChIKey of 3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The InChIKey is VHSOOOVDJZZZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-3-13-10-14(7-6-12(13)2)20-15-11-16(24)23(17(25)21-15)9-5-4-8-19-22-18/h6-7,10-11,20H,3-5,8-9H2,1-2H3,(H,21,25).
What are the key properties of 3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione has a molecular weight of 342.40 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11759662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).