(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5R,7R)-3-bromoadamantane-1-carboxylate

C20H20Br2N2O3 — CID 98292448

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C20H20Br2N2O3/c21-14-1-2-16-23-15(4-17(25)24(16)9-14)10-27-18(26)19-5-12-3-13(6-19)8-20(22,7-12)11-19/h1-2,4,9,12-13H,3,5-8,10-11H2/t12-,13-,19?,20?/m1/s1
InChIKeyYSMZYYANSCABBO-CJKMCJCZSA-N
MW496.20 g/mol
LogP4.23
Rot. Bonds3

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5R,7R)-3-bromoadamantane-1-carboxylate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5R,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 98292448) has the molecular formula C20H20Br2N2O3 and a molecular weight of 496.20 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5R,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5R,7R)-3-bromoadamantane-1-carboxylate
PubChem CID98292448
Molecular FormulaC20H20Br2N2O3
Molecular Weight496.20 g/mol
Exact Mass493.98
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C20H20Br2N2O3/c21-14-1-2-16-23-15(4-17(25)24(16)9-14)10-27-18(26)19-5-12-3-13(6-19)8-20(22,7-12)11-19/h1-2,4,9,12-13H,3,5-8,10-11H2/t12-,13-,19?,20?/m1/s1
InChIKeyYSMZYYANSCABBO-CJKMCJCZSA-N
XLogP4.23
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.20
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7681283
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 9105686
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclopropanecarboxylate
CID 7863227
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclohexylpropanoate
CID 8815652
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-methoxyphenyl)acetate
CID 8011323
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 2430937
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 2430939
(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl adamantane-1-carboxylate
CID 46339736
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
CID 2715433
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
CID 7587753
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate
CID 3903979
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-4-methylbenzoate
CID 2629506

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5R,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5R,7R)-3-bromoadamantane-1-carboxylate (CID 98292448) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5R,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5R,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5R,7R)-3-bromoadamantane-1-carboxylate is O=C(OCc1cc(=O)n2cc(Br)ccc2n1)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5R,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is YSMZYYANSCABBO-CJKMCJCZSA-N. The full InChI is InChI=1S/C20H20Br2N2O3/c21-14-1-2-16-23-15(4-17(25)24(16)9-14)10-27-18(26)19-5-12-3-13(6-19)8-20(22,7-12)11-19/h1-2,4,9,12-13H,3,5-8,10-11H2/t12-,13-,19?,20?/m1/s1.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5R,7R)-3-bromoadamantane-1-carboxylate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5R,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 496.20 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5R,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 98292448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).