1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione

C17H16BrN3O3 — CID 176890550

IUPAC1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(CN2C(=O)CCN(c3ccnc(Br)c3)C2=O)cc1
InChIInChI=1S/C17H16BrN3O3/c1-24-14-4-2-12(3-5-14)11-21-16(22)7-9-20(17(21)23)13-6-8-19-15(18)10-13/h2-6,8,10H,7,9,11H2,1H3
InChIKeyOJJQAIPDXWTLQP-UHFFFAOYSA-N
MW390.24 g/mol
LogP3.21
Rot. Bonds4

About 1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione

1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione (PubChem CID 176890550) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is 1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
PubChem CID176890550
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC Name1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(CN2C(=O)CCN(c3ccnc(Br)c3)C2=O)cc1
InChIInChI=1S/C17H16BrN3O3/c1-24-14-4-2-12(3-5-14)11-21-16(22)7-9-20(17(21)23)13-6-8-19-15(18)10-13/h2-6,8,10H,7,9,11H2,1H3
InChIKeyOJJQAIPDXWTLQP-UHFFFAOYSA-N
XLogP3.21
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 166113645
1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 170787889
6-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]indazole-1-carboxylic acid
CID 170350265
1-[4-(dimethoxymethyl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 170325554
1-[(4-bromo-3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 170735850
dicesium;1-(5-bromo-1,2-benzoxazol-3-yl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione;carbonate
CID 175793688
3-[(4-methoxyphenyl)methyl]-1-(7-piperidin-1-ylisoquinolin-4-yl)-1,3-diazinane-2,4-dione
CID 172811457
tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175959321
1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177364629
1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177363693
3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177363167
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione (CID 176890550) is 1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione is COc1ccc(CN2C(=O)CCN(c3ccnc(Br)c3)C2=O)cc1.
What is the InChIKey of 1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
The InChIKey is OJJQAIPDXWTLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c1-24-14-4-2-12(3-5-14)11-21-16(22)7-9-20(17(21)23)13-6-8-19-15(18)10-13/h2-6,8,10H,7,9,11H2,1H3.
What are the key properties of 1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione has a molecular weight of 390.24 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176890550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).