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

C15H16ClN3O3 — CID 11594927

IUPAC4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanamide
SMILESNC(=O)CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C15H16ClN3O3/c16-12-9-19(15(22)18-14(12)21)8-11-6-4-10(5-7-11)2-1-3-13(17)20/h4-7,9H,1-3,8H2,(H2,17,20)(H,18,21,22)
InChIKeyZABZTMRNFIJNRK-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.05
Rot. Bonds6

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

4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanamide (PubChem CID 11594927) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanamide.

Molecular Properties

Compound Name4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanamide
PubChem CID11594927
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanamide
SMILESNC(=O)CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C15H16ClN3O3/c16-12-9-19(15(22)18-14(12)21)8-11-6-4-10(5-7-11)2-1-3-13(17)20/h4-7,9H,1-3,8H2,(H2,17,20)(H,18,21,22)
InChIKeyZABZTMRNFIJNRK-UHFFFAOYSA-N
XLogP1.05
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Benzyluracil
CID 236212
1-Benzyl-5-methyl-1H-pyrimidine-2,4-dione
CID 237953
5-Phenyluracil
CID 287110
1-Benzyluracil
CID 237962
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanamide?
The IUPAC name of 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanamide (CID 11594927) is 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanamide.
What is the SMILES notation for 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanamide?
The canonical SMILES for 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanamide is NC(=O)CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanamide?
The InChIKey is ZABZTMRNFIJNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c16-12-9-19(15(22)18-14(12)21)8-11-6-4-10(5-7-11)2-1-3-13(17)20/h4-7,9H,1-3,8H2,(H2,17,20)(H,18,21,22).
What are the key properties of 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanamide?
4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanamide has a molecular weight of 321.76 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanamide is sourced from PubChem (CID 11594927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).