5-amino-2-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidine-4,6-dione

C11H9ClFN3O2 — CID 82171081

IUPAC5-amino-2-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidine-4,6-dione
SMILESNC1C(=O)N=C(Cc2c(F)cccc2Cl)NC1=O
InChIInChI=1S/C11H9ClFN3O2/c12-6-2-1-3-7(13)5(6)4-8-15-10(17)9(14)11(18)16-8/h1-3,9H,4,14H2,(H,15,16,17,18)
InChIKeyCGEZOMQSCVSYKW-UHFFFAOYSA-N
MW269.66 g/mol
LogP0.40
Rot. Bonds2

About 5-amino-2-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidine-4,6-dione

5-amino-2-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidine-4,6-dione (PubChem CID 82171081) has the molecular formula C11H9ClFN3O2 and a molecular weight of 269.66 g/mol. Its IUPAC name is 5-amino-2-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name5-amino-2-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidine-4,6-dione
PubChem CID82171081
Molecular FormulaC11H9ClFN3O2
Molecular Weight269.66 g/mol
Exact Mass269.04
IUPAC Name5-amino-2-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidine-4,6-dione
SMILESNC1C(=O)N=C(Cc2c(F)cccc2Cl)NC1=O
InChIInChI=1S/C11H9ClFN3O2/c12-6-2-1-3-7(13)5(6)4-8-15-10(17)9(14)11(18)16-8/h1-3,9H,4,14H2,(H,15,16,17,18)
InChIKeyCGEZOMQSCVSYKW-UHFFFAOYSA-N
XLogP0.40
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,4-dihydroimidazol-5-one
CID 106952082
5-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidin-2-one
CID 3024933
2-[(2-chloro-6-fluorophenyl)methyl]cyclobutan-1-amine
CID 81014810
5-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole
CID 178141813
3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one
CID 135368967
5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83952902
5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one
CID 171482338
2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975205
2-[(2-chloro-6-fluorophenyl)methyl]oxirane
CID 87314733
1-(1-aminocyclopropyl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 116576500
3-chloro-6-[(2-chloro-6-fluorophenyl)methyl]pyridazine
CID 6404599
(4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68568599

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidine-4,6-dione?
The IUPAC name of 5-amino-2-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidine-4,6-dione (CID 82171081) is 5-amino-2-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 5-amino-2-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidine-4,6-dione?
The canonical SMILES for 5-amino-2-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidine-4,6-dione is NC1C(=O)N=C(Cc2c(F)cccc2Cl)NC1=O.
What is the InChIKey of 5-amino-2-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidine-4,6-dione?
The InChIKey is CGEZOMQSCVSYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O2/c12-6-2-1-3-7(13)5(6)4-8-15-10(17)9(14)11(18)16-8/h1-3,9H,4,14H2,(H,15,16,17,18).
What are the key properties of 5-amino-2-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidine-4,6-dione?
5-amino-2-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidine-4,6-dione has a molecular weight of 269.66 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 82171081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).