3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione

C21H19BrN4O3 — CID 4883243

IUPAC3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCC1(CCc2ccccc2)NC(=O)N(Cc2cc(=O)n3cc(Br)ccc3n2)C1=O
InChIInChI=1S/C21H19BrN4O3/c1-21(10-9-14-5-3-2-4-6-14)19(28)26(20(29)24-21)13-16-11-18(27)25-12-15(22)7-8-17(25)23-16/h2-8,11-12H,9-10,13H2,1H3,(H,24,29)
InChIKeyWMPZQHQJWUKCDN-UHFFFAOYSA-N
MW455.31 g/mol
LogP2.90
Rot. Bonds5

About 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione

3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione (PubChem CID 4883243) has the molecular formula C21H19BrN4O3 and a molecular weight of 455.31 g/mol. Its IUPAC name is 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
PubChem CID4883243
Molecular FormulaC21H19BrN4O3
Molecular Weight455.31 g/mol
Exact Mass454.06
IUPAC Name3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCC1(CCc2ccccc2)NC(=O)N(Cc2cc(=O)n3cc(Br)ccc3n2)C1=O
InChIInChI=1S/C21H19BrN4O3/c1-21(10-9-14-5-3-2-4-6-14)19(28)26(20(29)24-21)13-16-11-18(27)25-12-15(22)7-8-17(25)23-16/h2-8,11-12H,9-10,13H2,1H3,(H,24,29)
InChIKeyWMPZQHQJWUKCDN-UHFFFAOYSA-N
XLogP2.90
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(5S)-3-[(4-fluorophenyl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7170894
3-(imidazo[1,2-a]pyridin-2-ylmethyl)-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
CID 17392520
7-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 16769119
5-(1-benzofuran-2-yl)-5-methyl-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4-dione
CID 55435865
(5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7170829
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
CID 45105163
2-[[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]benzamide
CID 17402203
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(4-chlorophenyl)methyl]-methylazanium
CID 9040496
(5R)-3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 40804697
7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 16526344
5-methyl-5-naphthalen-1-yl-3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4-dione
CID 51293723
(5R)-5-methyl-5-(2-phenylethyl)-3-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione
CID 97157390

Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione (CID 4883243) is 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione is CC1(CCc2ccccc2)NC(=O)N(Cc2cc(=O)n3cc(Br)ccc3n2)C1=O.
What is the InChIKey of 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione?
The InChIKey is WMPZQHQJWUKCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3/c1-21(10-9-14-5-3-2-4-6-14)19(28)26(20(29)24-21)13-16-11-18(27)25-12-15(22)7-8-17(25)23-16/h2-8,11-12H,9-10,13H2,1H3,(H,24,29).
What are the key properties of 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione?
3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione has a molecular weight of 455.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 4883243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).