N-(4-azidobutyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide

C9H12N6O3 — CID 106386761

IUPACN-(4-azidobutyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILES[N-]=[N+]=NCCCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C9H12N6O3/c10-15-12-4-2-1-3-11-8(17)6-5-7(16)14-9(18)13-6/h5H,1-4H2,(H,11,17)(H2,13,14,16,18)
InChIKeyQVYIDHJWUSZUTH-UHFFFAOYSA-N
MW252.23 g/mol
LogP-0.12
Rot. Bonds6

About N-(4-azidobutyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide

N-(4-azidobutyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 106386761) has the molecular formula C9H12N6O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is N-(4-azidobutyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-azidobutyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide
PubChem CID106386761
Molecular FormulaC9H12N6O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC NameN-(4-azidobutyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILES[N-]=[N+]=NCCCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C9H12N6O3/c10-15-12-4-2-1-3-11-8(17)6-5-7(16)14-9(18)13-6/h5H,1-4H2,(H,11,17)(H2,13,14,16,18)
InChIKeyQVYIDHJWUSZUTH-UHFFFAOYSA-N
XLogP-0.12
TPSA143.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2,4-dioxo-N-[2-(propan-2-ylamino)ethyl]-1H-pyrimidine-6-carboxamide
CID 62659763
N-(3-azidopropyl)-1H-pyrrole-2-carboxamide
CID 61344374
N-(4-azidobutyl)-3,4-dihydroxybenzamide
CID 106386706
N-(4-azidobutyl)-3,4-difluorobenzamide
CID 106386485
N-[(4-methylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 110698232
N-(4-azidobutyl)-3-fluorobenzamide
CID 106386699
N-(4-azidobutyl)-3-fluoro-5-methylbenzamide
CID 106386517
N-(4-azidobutyl)-2-bromo-4-methylbenzamide
CID 106386313
N-(4-azidobutyl)-2-chloro-4-methylbenzamide
CID 106386858
N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide
CID 106386799
N-[(1-aminocyclobutyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 103352581
N-(4-azidobutyl)-4-(trifluoromethyl)benzamide
CID 106386467

Frequently Asked Questions

What is the IUPAC name of N-(4-azidobutyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-(4-azidobutyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 106386761) is N-(4-azidobutyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-azidobutyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-azidobutyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide is [N-]=[N+]=NCCCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of N-(4-azidobutyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The InChIKey is QVYIDHJWUSZUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O3/c10-15-12-4-2-1-3-11-8(17)6-5-7(16)14-9(18)13-6/h5H,1-4H2,(H,11,17)(H2,13,14,16,18).
What are the key properties of N-(4-azidobutyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide?
N-(4-azidobutyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide has a molecular weight of 252.23 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azidobutyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 106386761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).