6-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanamide

C17H20ClN3O3 — CID 44586292

IUPAC6-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanamide
SMILESNC(=O)CCCCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H20ClN3O3/c18-14-11-21(17(24)20-16(14)23)10-13-8-6-12(7-9-13)4-2-1-3-5-15(19)22/h6-9,11H,1-5,10H2,(H2,19,22)(H,20,23,24)
InChIKeyFBXMRWZPZORAGU-UHFFFAOYSA-N
MW349.82 g/mol
LogP1.83
Rot. Bonds8

About 6-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanamide

6-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanamide (PubChem CID 44586292) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 6-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanamide.

Molecular Properties

Compound Name6-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanamide
PubChem CID44586292
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name6-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanamide
SMILESNC(=O)CCCCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H20ClN3O3/c18-14-11-21(17(24)20-16(14)23)10-13-8-6-12(7-9-13)4-2-1-3-5-15(19)22/h6-9,11H,1-5,10H2,(H2,19,22)(H,20,23,24)
InChIKeyFBXMRWZPZORAGU-UHFFFAOYSA-N
XLogP1.83
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 51.83
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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Related Compounds

N-hexyl-2,4-dioxo-5-phenyl-pyrimidine-1-carboxamide
CID 71654890
4-tert-butyl-N-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)benzamide
CID 844290
5-(4-Methyl-benzyl)-1H-pyrimidine-2,4-dione
CID 10013550
4-[4-[(5-chloro-2,4-dioxo-pyrimidin-1-yl)methyl]phenyl]butanoic Acid
CID 11500752
2-Biphenyl-4-yl-N-[4-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-but-2-enyl]-acetamide
CID 44333760
Benzoylthymine
CID 667610
N-[2,2,2-Trichloro-1-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-ethyl]-benzamide
CID 3090192
5-Phenyl-1-(3-phenylpropyl)pyrimidine-2,4-dione
CID 267837
5-Benzyl-1-methylpyrimidine-2,4-dione
CID 306121
1,5-Dibenzylpyrimidine-2,4(1H,3H)-dione
CID 308735
5-(3-phenylpropyl)-1H-pyrimidine-2,4-dione
CID 309128
N-[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]benzamide
CID 49866170

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanamide?
The IUPAC name of 6-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanamide (CID 44586292) is 6-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanamide.
What is the SMILES notation for 6-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanamide?
The canonical SMILES for 6-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanamide is NC(=O)CCCCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 6-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanamide?
The InChIKey is FBXMRWZPZORAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c18-14-11-21(17(24)20-16(14)23)10-13-8-6-12(7-9-13)4-2-1-3-5-15(19)22/h6-9,11H,1-5,10H2,(H2,19,22)(H,20,23,24).
What are the key properties of 6-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanamide?
6-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanamide has a molecular weight of 349.82 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanamide is sourced from PubChem (CID 44586292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).